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Chemical ID: 7308149

COC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

Chemical ID:

7308149

Name [?]:

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

SMILES [?]:

COC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F

InChi [?]:

InChI=1/C22H16FN3O4S/c1-30-22(29)14-4-8-16(9-5-14)25-18(27)10-26-12-24-20-19(21(26)28)17(11-31-20)13-2-6-15(23)7-3-13/h2-9,11-12H,10H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,26,30,6,10,27,29,7,9,14,23,16,25,5,28,8,22,12,19,18,20,3,31,17,11,15,13,21,4,2,24/E:(2,3)(4,5)(6,7)(8,9)/rA:31nCOCOCCCCCCNCOCNCNCCCOCCSCCCCCCF/rB:s1;s2;d3;s3;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:	C₂₂H₁₆FN₃O₄S
All Atoms:	47
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4603
Area:	636.424
Solvation:	-5.4503
Coulombic:	-65.762

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	437.445
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.88
LogP (Chemaxon):	3.42

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