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Chemical ID: 6898214

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

Chemical ID:

6898214

Name [?]:

N-(4-ethylphenyl)-2-[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-propanamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

InChi [?]:

InChI=1/C23H20FN3O2S/c1-3-15-4-10-18(11-5-15)26-21(28)14(2)27-13-25-22-20(23(27)29)19(12-30-22)16-6-8-17(24)9-7-16/h4-14H,3H2,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,13,2,4,8,25,29,26,28,5,7,22,15,12,3,24,27,6,21,18,10,17,19,30,16,9,14,11,20,23/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCCCCNCOCCNCNCCCOCCSCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀FN₃O₂S
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6319
Area:	625.275
Solvation:	-3.99996
Coulombic:	-48.1516

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	421.488
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.37
LogP (Chemaxon):	5.27

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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