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Chemical ID: 7308154

CC(=O)Nc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

Chemical ID:

7308154

Name [?]:

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

SMILES [?]:

CC(=O)Nc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

InChi [?]:

InChI=1/C22H17FN4O3S/c1-13(28)25-16-6-8-17(9-7-16)26-19(29)10-27-12-24-21-20(22(27)30)18(11-31-21)14-2-4-15(23)5-3-14/h2-9,11-12H,10H2,1H3,(H,25,28)(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,26,30,27,29,6,10,7,9,14,23,16,2,25,28,5,8,22,12,19,18,20,31,17,4,11,15,3,13,21,24/E:(2,3)(4,5)(6,7)(8,9)/rA:31nCCONCCCCCCNCOCNCNCCCOCCSCCCCCCF/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s15s19;d20;s19;d22;s18s23;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇FN₄O₃S
All Atoms:	48
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0082
Area:	637.825
Solvation:	-5.93742
Coulombic:	-64.3689

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	436.46
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.78
LogP (Chemaxon):	3.19

Name Annotations

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

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