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

C22H24FN3O3 — CID 137499266

IUPACN-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)NC(=O)CC(C)N2C(=O)c1ccccc1F
InChIInChI=1S/C22H24FN3O3/c1-3-4-11-24-21(28)15-9-10-19-18(13-15)25-20(27)12-14(2)26(19)22(29)16-7-5-6-8-17(16)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyRZHHEEJRHNWMHI-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.73
Rot. Bonds5

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

N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 137499266) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID137499266
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC NameN-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)NC(=O)CC(C)N2C(=O)c1ccccc1F
InChIInChI=1S/C22H24FN3O3/c1-3-4-11-24-21(28)15-9-10-19-18(13-15)25-20(27)12-14(2)26(19)22(29)16-7-5-6-8-17(16)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyRZHHEEJRHNWMHI-UHFFFAOYSA-N
XLogP3.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
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-benzazepine-7-carboxamide
CID 158086496
5-(2-fluorobenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 44615674
(4R)-5-(2,4-difluorobenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 6931585
N-butyl-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711852
N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23736259
(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499325
(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide
CID 142529073
tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate
CID 149242317
N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119407918
(2R)-N-butyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670891
1-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 20968106

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 137499266) is N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is CCCCNC(=O)c1ccc2c(c1)NC(=O)CC(C)N2C(=O)c1ccccc1F.
What is the InChIKey of N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is RZHHEEJRHNWMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-3-4-11-24-21(28)15-9-10-19-18(13-15)25-20(27)12-14(2)26(19)22(29)16-7-5-6-8-17(16)23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 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-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 137499266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).