ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3955692

Cc1ccc(c(c1)Cn2c3c(c(nc(n3)C(=O)Nc4ccc(cc4)F)O)nn2)C

Chemical ID:

3955692

Name [?]:

9-[(2,5-dimethylphenyl)methyl]-N-(4-fluorophenyl)-5-hydroxy-2,4,7,8,9-pentazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3-carboxamide

SMILES [?]:

Cc1ccc(c(c1)Cn2c3c(c(nc(n3)C(=O)Nc4ccc(cc4)F)O)nn2)C

InChi [?]:

InChI=1/C20H17FN6O2/c1-11-3-4-12(2)13(9-11)10-27-18-16(25-26-27)19(28)24-17(23-18)20(29)22-15-7-5-14(21)6-8-15/h3-9H,10H2,1-2H3,(H,22,29)(H,23,24,28)

InChi Info:

AuxInfo=1/1/N:1,29,3,4,21,23,20,24,7,8,2,5,6,22,19,11,14,10,12,16,25,18,15,13,27,28,9,26,17/E:(5,6)(7,8)/rA:29nCCCCCCCCNCCCNCNCONCCCCCCFONNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s12;s11;s9d27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇FN₆O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3207
Area:	580.136
Solvation:	-4.18273
Coulombic:	-61.1584

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	392.387
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.5
LogP (Chemaxon):	5.25

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value