1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide

C24H28ClN3O2 — CID 135067520

IUPAC1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide
SMILESCCCC(=O)N1c2cc(Cl)ccc2C(c2ccccc2)=NCC1C(=O)NC(C)(C)C
InChIInChI=1S/C24H28ClN3O2/c1-5-9-21(29)28-19-14-17(25)12-13-18(19)22(16-10-7-6-8-11-16)26-15-20(28)23(30)27-24(2,3)4/h6-8,10-14,20H,5,9,15H2,1-4H3,(H,27,30)
InChIKeyOCCIBDOCEYBONN-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.61
Rot. Bonds4

About 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide

1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide (PubChem CID 135067520) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide
PubChem CID135067520
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide
SMILESCCCC(=O)N1c2cc(Cl)ccc2C(c2ccccc2)=NCC1C(=O)NC(C)(C)C
InChIInChI=1S/C24H28ClN3O2/c1-5-9-21(29)28-19-14-17(25)12-13-18(19)22(16-10-7-6-8-11-16)26-15-20(28)23(30)27-24(2,3)4/h6-8,10-14,20H,5,9,15H2,1-4H3,(H,27,30)
InChIKeyOCCIBDOCEYBONN-UHFFFAOYSA-N
XLogP4.61
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]benzamide
CID 10718445
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
N-[2-[(2R)-7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-2-carboxamide
CID 73352661
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181156
8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxamide
CID 21486014
N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide
CID 68774576
N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide
CID 10527816
8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
CID 57236670
2-(8-chloro-6-phenyl-4H-pyrazolo[5,4-d][2]benzazepin-3-yl)acetamide
CID 13120754
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide?
The IUPAC name of 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide (CID 135067520) is 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide.
What is the SMILES notation for 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide?
The canonical SMILES for 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide is CCCC(=O)N1c2cc(Cl)ccc2C(c2ccccc2)=NCC1C(=O)NC(C)(C)C.
What is the InChIKey of 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide?
The InChIKey is OCCIBDOCEYBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-5-9-21(29)28-19-14-17(25)12-13-18(19)22(16-10-7-6-8-11-16)26-15-20(28)23(30)27-24(2,3)4/h6-8,10-14,20H,5,9,15H2,1-4H3,(H,27,30).
What are the key properties of 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide?
1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide has a molecular weight of 425.96 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide is sourced from PubChem (CID 135067520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).