2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C26H25ClN4O3 — CID 67872994

IUPAC2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCc1cccc(NC(=O)NC2CC(c3ccccc3)c3cc(Cl)ccc3N(CC(N)=O)C2=O)c1
InChIInChI=1S/C26H25ClN4O3/c1-16-6-5-9-19(12-16)29-26(34)30-22-14-20(17-7-3-2-4-8-17)21-13-18(27)10-11-23(21)31(25(22)33)15-24(28)32/h2-13,20,22H,14-15H2,1H3,(H2,28,32)(H2,29,30,34)
InChIKeySZDYWFBNRPERRR-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.19
Rot. Bonds5

About 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 67872994) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID67872994
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCc1cccc(NC(=O)NC2CC(c3ccccc3)c3cc(Cl)ccc3N(CC(N)=O)C2=O)c1
InChIInChI=1S/C26H25ClN4O3/c1-16-6-5-9-19(12-16)29-26(34)30-22-14-20(17-7-3-2-4-8-17)21-13-18(27)10-11-23(21)31(25(22)33)15-24(28)32/h2-13,20,22H,14-15H2,1H3,(H2,28,32)(H2,29,30,34)
InChIKeySZDYWFBNRPERRR-UHFFFAOYSA-N
XLogP4.19
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(3-chlorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67872548
N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67726362
3-[[1-(2-amino-2-oxoethyl)-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid
CID 67575552
N-tert-butyl-2-[7-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54322593
N-tert-butyl-2-[(3R,5R)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 10255357
N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54450140
N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 10369805
N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54080272
N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67725884
2-[5-(4-chlorophenyl)-3-[[3-(dimethylamino)phenyl]carbamoylamino]-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 67726091
N-tert-butyl-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 15286031
2-[5-cyclohexyl-3-[(3-ethylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67873585

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 67872994) is 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is Cc1cccc(NC(=O)NC2CC(c3ccccc3)c3cc(Cl)ccc3N(CC(N)=O)C2=O)c1.
What is the InChIKey of 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is SZDYWFBNRPERRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-16-6-5-9-19(12-16)29-26(34)30-22-14-20(17-7-3-2-4-8-17)21-13-18(27)10-11-23(21)31(25(22)33)15-24(28)32/h2-13,20,22H,14-15H2,1H3,(H2,28,32)(H2,29,30,34).
What are the key properties of 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 476.96 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 67872994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).