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Chemical ID: 7308150

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

Chemical ID:

7308150

Name [?]:

ethyl 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 [?]:

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

InChi [?]:

InChI=1/C23H18FN3O4S/c1-2-31-23(30)15-5-9-17(10-6-15)26-19(28)11-27-13-25-21-20(22(27)29)18(12-32-21)14-3-7-16(24)8-4-14/h3-10,12-13H,2,11H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,27,31,7,11,28,30,8,10,15,24,17,26,6,29,9,23,13,20,19,21,4,32,18,12,16,14,22,5,3,25/E:(3,4)(5,6)(7,8)(9,10)/rA:32nCCOCOCCCCCCNCOCNCNCCCOCCSCCCCCCF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s16s20;d21;s20;d23;s19s24;s23;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈FN₃O₄S
All Atoms:	50
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2178
Area:	663.069
Solvation:	-5.35892
Coulombic:	-66.0719

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	451.471
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.31
LogP (Chemaxon):	3.76

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

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Chemical Mix	Source	External ID	Descriptor	Value