8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C19H16F2N2O2 — CID 73335014

IUPAC8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2c(F)c(F)cc3cc4n(c23)CCCNC4=O)cc1
InChIInChI=1S/C19H16F2N2O2/c1-25-13-5-3-11(4-6-13)16-17(21)14(20)9-12-10-15-19(24)22-7-2-8-23(15)18(12)16/h3-6,9-10H,2,7-8H2,1H3,(H,22,24)
InChIKeyFBWQDZICYVUDFY-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.73
Rot. Bonds2

About 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 73335014) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID73335014
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2c(F)c(F)cc3cc4n(c23)CCCNC4=O)cc1
InChIInChI=1S/C19H16F2N2O2/c1-25-13-5-3-11(4-6-13)16-17(21)14(20)9-12-10-15-19(24)22-7-2-8-23(15)18(12)16/h3-6,9-10H,2,7-8H2,1H3,(H,22,24)
InChIKeyFBWQDZICYVUDFY-UHFFFAOYSA-N
XLogP3.73
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one with MolForge

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Related Compounds

N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
3-(4-Methoxyphenyl)-N-(Phenylsulfonyl)-1-[3-(Trifluoromethyl)benzyl]-1h-Indole-2-Carboxamide
CID 9549238
(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
CID 71522495
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide
CID 24890180
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 24890183
N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
CID 2093012
1H-Indole-2-carboxamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071647
3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 11442160
(2S)-3-(1H-indol-2-yl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648329
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-6-methoxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 9916347
1-(3-methoxyphenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801212
N-[(1,2-dimethyl-1H-indol-5-yl)methyl]-3-methoxybenzamide
CID 5064384

Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 73335014) is 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is COc1ccc(-c2c(F)c(F)cc3cc4n(c23)CCCNC4=O)cc1.
What is the InChIKey of 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is FBWQDZICYVUDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-25-13-5-3-11(4-6-13)16-17(21)14(20)9-12-10-15-19(24)22-7-2-8-23(15)18(12)16/h3-6,9-10H,2,7-8H2,1H3,(H,22,24).
What are the key properties of 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 342.35 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 73335014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).