N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide

C23H25FN2O3 — CID 158086496

IUPACN-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)CC(=O)CC(C)N2C(=O)c1ccccc1F
InChIInChI=1S/C23H25FN2O3/c1-3-4-11-25-22(28)16-9-10-21-17(13-16)14-18(27)12-15(2)26(21)23(29)19-7-5-6-8-20(19)24/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,25,28)
InChIKeyFNOQGOHUELOTJT-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.91
Rot. Bonds5

About N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide

N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide (PubChem CID 158086496) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
PubChem CID158086496
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC NameN-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)CC(=O)CC(C)N2C(=O)c1ccccc1F
InChIInChI=1S/C23H25FN2O3/c1-3-4-11-25-22(28)16-9-10-21-17(13-16)14-18(27)12-15(2)26(21)23(29)19-7-5-6-8-20(19)24/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,25,28)
InChIKeyFNOQGOHUELOTJT-UHFFFAOYSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 155928431
N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499266
(2R)-N-butyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670891
(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 161492005
(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 159772344
N-butyl-1-methyl-2,3-dihydroindole-5-carboxamide
CID 110485487
N-hexyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46515794
N-[(2-fluorophenyl)methyl]-3-(2-methyl-2,3-dihydroindole-1-carbonyl)benzamide
CID 109054646
1-ethyl-2-oxo-N-propyl-3H-indole-5-carboxamide
CID 71840741
5-(2-fluorobenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 44615674
(4-amino-3-fluorophenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 62678879
N-(3-methoxypropyl)-2-(2-methyl-2,3-dihydroindole-1-carbonyl)pyridine-4-carboxamide
CID 109082621

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
The IUPAC name of N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide (CID 158086496) is N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
The canonical SMILES for N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide is CCCCNC(=O)c1ccc2c(c1)CC(=O)CC(C)N2C(=O)c1ccccc1F.
What is the InChIKey of N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
The InChIKey is FNOQGOHUELOTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-3-4-11-25-22(28)16-9-10-21-17(13-16)14-18(27)12-15(2)26(21)23(29)19-7-5-6-8-20(19)24/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,25,28).
What are the key properties of N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide?
N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide has a molecular weight of 396.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide is sourced from PubChem (CID 158086496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).