N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide

C29H26F3N3O2 — CID 56643368

IUPACN-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
SMILESO=C1C(NC(=O)N2c3ccccc3C=Cc3ccccc32)CCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N3O2/c30-29(31,32)23-11-7-8-20(18-23)19-34-17-6-5-12-24(27(34)36)33-28(37)35-25-13-3-1-9-21(25)15-16-22-10-2-4-14-26(22)35/h1-4,7-11,13-16,18,24H,5-6,12,17,19H2,(H,33,37)
InChIKeyYVSHVNDOZWAZPN-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.62
Rot. Bonds3

About N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide

N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide (PubChem CID 56643368) has the molecular formula C29H26F3N3O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
PubChem CID56643368
Molecular FormulaC29H26F3N3O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC NameN-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
SMILESO=C1C(NC(=O)N2c3ccccc3C=Cc3ccccc32)CCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H26F3N3O2/c30-29(31,32)23-11-7-8-20(18-23)19-34-17-6-5-12-24(27(34)36)33-28(37)35-25-13-3-1-9-21(25)15-16-22-10-2-4-14-26(22)35/h1-4,7-11,13-16,18,24H,5-6,12,17,19H2,(H,33,37)
InChIKeyYVSHVNDOZWAZPN-UHFFFAOYSA-N
XLogP6.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide
CID 56643370
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide
CID 56643391
3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid
CID 122009220
[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea
CID 177164679
N-cyclohexyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791142
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 97336760
(3S)-N-cyclopropyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25374926
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45222312
N-[1-[(3-fluorophenyl)methyl]-2-oxoazepan-3-yl]-2-methoxybenzamide
CID 56643350
2-hydroxy-N-[1-[(3-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
CID 167554743

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide?
The IUPAC name of N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide (CID 56643368) is N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide.
What is the SMILES notation for N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide?
The canonical SMILES for N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide is O=C1C(NC(=O)N2c3ccccc3C=Cc3ccccc32)CCCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide?
The InChIKey is YVSHVNDOZWAZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2/c30-29(31,32)23-11-7-8-20(18-23)19-34-17-6-5-12-24(27(34)36)33-28(37)35-25-13-3-1-9-21(25)15-16-22-10-2-4-14-26(22)35/h1-4,7-11,13-16,18,24H,5-6,12,17,19H2,(H,33,37).
What are the key properties of N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide?
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide is sourced from PubChem (CID 56643368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).