5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide

C24H18FN3O3S — CID 19699061

IUPAC5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cnoc3-c3sccc32)cc1
InChIInChI=1S/C24H18FN3O3S/c1-14-2-5-17(25)12-19(14)23(29)27-18-6-3-15(4-7-18)24(30)28-10-8-16-13-26-31-21(16)22-20(28)9-11-32-22/h2-7,9,11-13H,8,10H2,1H3,(H,27,29)
InChIKeyPQPWWWIRAHNSLN-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.31
Rot. Bonds3

About 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide

5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide (PubChem CID 19699061) has the molecular formula C24H18FN3O3S and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
PubChem CID19699061
Molecular FormulaC24H18FN3O3S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC Name5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cnoc3-c3sccc32)cc1
InChIInChI=1S/C24H18FN3O3S/c1-14-2-5-17(25)12-19(14)23(29)27-18-6-3-15(4-7-18)24(30)28-10-8-16-13-26-31-21(16)22-20(28)9-11-32-22/h2-7,9,11-13H,8,10H2,1H3,(H,27,29)
InChIKeyPQPWWWIRAHNSLN-UHFFFAOYSA-N
XLogP5.31
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide with MolForge

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Related Compounds

N-[5-(4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl)-2-pyridinyl]-5-fluoro-2-methylbenzamide
CID 70069070
5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide
CID 19699096
2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 21467147
5-fluoro-N-[4-[(2'E)-2'-hydroxyiminospiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]-1-carbonyl]phenyl]-2-methylbenzamide
CID 25129938
5-fluoro-2-methyl-N-[5-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)-2-pyridinyl]benzamide
CID 19699131
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539
N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide
CID 138489613
N-(4-chlorophenyl)-5-fluoro-2-methylbenzamide
CID 34753639
5-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 63652796
N-(1-benzoyl-2,3-dihydroindol-5-yl)-2-ethyl-4-fluorobenzamide
CID 175211818
[4-(ethylamino)phenyl]-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103502194
6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391360

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
The IUPAC name of 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide (CID 19699061) is 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cnoc3-c3sccc32)cc1.
What is the InChIKey of 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
The InChIKey is PQPWWWIRAHNSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S/c1-14-2-5-17(25)12-19(14)23(29)27-18-6-3-15(4-7-18)24(30)28-10-8-16-13-26-31-21(16)22-20(28)9-11-32-22/h2-7,9,11-13H,8,10H2,1H3,(H,27,29).
What are the key properties of 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide?
5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[4-(3-oxa-13-thia-4,9-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-9-carbonyl)phenyl]benzamide is sourced from PubChem (CID 19699061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).