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Chemical ID: 5187365

Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccccc3OC)c4ccc(cc4)F

Chemical ID:

5187365

Name [?]:

2-[9-(4-fluorophenyl)-8-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl]-N-(2-methoxyphenyl)-acetamide

SMILES [?]:

Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccccc3OC)c4ccc(cc4)F

InChi [?]:

InChI=1/C22H18FN3O3S/c1-13-19(14-7-9-15(23)10-8-14)20-21(30-13)24-12-26(22(20)28)11-18(27)25-16-5-3-4-6-17(16)29-2/h3-10,12H,11H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,23,18,19,17,20,25,29,26,28,12,8,2,24,27,16,21,13,3,4,5,10,30,7,15,9,14,11,22,6/E:(7,8)(9,10)/rA:30nCCCCCSNCNCOCCONCCCCCCOCCCCCCCF/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s22;s3;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈FN₃O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.95663
Area:	614.3
Solvation:	-5.40086
Coulombic:	-54.3327

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	423.461
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.71
LogP (Chemaxon):	3.61

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

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Chemical Mix	Source	External ID	Descriptor	Value