2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide

C28H27Cl2N3O3 — CID 20854335

IUPAC2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O
InChIInChI=1S/C28H27Cl2N3O3/c1-4-17(2)26-28(35)33(16-25(34)31-22-15-20(30)11-13-24(22)36-3)23-12-10-19(29)14-21(23)27(32-26)18-8-6-5-7-9-18/h5-15,17,26H,4,16H2,1-3H3,(H,31,34)
InChIKeyGMJVOWXNFAJVAI-UHFFFAOYSA-N
MW524.45 g/mol
LogP6.24
Rot. Bonds7

About 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide

2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 20854335) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID20854335
Molecular FormulaC28H27Cl2N3O3
Molecular Weight524.45 g/mol
Exact Mass523.14
IUPAC Name2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O
InChIInChI=1S/C28H27Cl2N3O3/c1-4-17(2)26-28(35)33(16-25(34)31-22-15-20(30)11-13-24(22)36-3)23-12-10-19(29)14-21(23)27(32-26)18-8-6-5-7-9-18/h5-15,17,26H,4,16H2,1-3H3,(H,31,34)
InChIKeyGMJVOWXNFAJVAI-UHFFFAOYSA-N
XLogP6.24
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(3R)-7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 92660870
2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 92660854
N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide
CID 169181090
3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3458256
2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 169181208
2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 169181192
3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(1-methylimidazol-4-yl)sulfonylpropanamide
CID 169181132
2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 3525606
ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180921
2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 5059274
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3712160
N-(5-chloro-2-methoxyphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201914

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide (CID 20854335) is 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide is CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O.
What is the InChIKey of 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is GMJVOWXNFAJVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O3/c1-4-17(2)26-28(35)33(16-25(34)31-22-15-20(30)11-13-24(22)36-3)23-12-10-19(29)14-21(23)27(32-26)18-8-6-5-7-9-18/h5-15,17,26H,4,16H2,1-3H3,(H,31,34).
What are the key properties of 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 524.45 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 20854335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).