N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide

C25H22Cl2N4O2 — CID 54083697

IUPACN-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide
SMILESCN1C(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C25H22Cl2N4O2/c1-31-21-11-10-18(28)14-19(21)23(16-5-3-2-4-6-16)30-24(25(31)33)29-22(32)12-8-15-7-9-17(26)13-20(15)27/h2-7,9-11,13-14,24H,8,12,28H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyMOXLZMDKQMUQGY-XMMPIXPASA-N
MW481.38 g/mol
LogP4.46
Rot. Bonds5

About N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide

N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide (PubChem CID 54083697) has the molecular formula C25H22Cl2N4O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound NameN-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide
PubChem CID54083697
Molecular FormulaC25H22Cl2N4O2
Molecular Weight481.38 g/mol
Exact Mass480.11
IUPAC NameN-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide
SMILESCN1C(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C25H22Cl2N4O2/c1-31-21-11-10-18(28)14-19(21)23(16-5-3-2-4-6-16)30-24(25(31)33)29-22(32)12-8-15-7-9-17(26)13-20(15)27/h2-7,9-11,13-14,24H,8,12,28H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyMOXLZMDKQMUQGY-XMMPIXPASA-N
XLogP4.46
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide?
The IUPAC name of N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide (CID 54083697) is N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide is CN1C(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2cc(N)ccc21.
What is the InChIKey of N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide?
The InChIKey is MOXLZMDKQMUQGY-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22Cl2N4O2/c1-31-21-11-10-18(28)14-19(21)23(16-5-3-2-4-6-16)30-24(25(31)33)29-22(32)12-8-15-7-9-17(26)13-20(15)27/h2-7,9-11,13-14,24H,8,12,28H2,1H3,(H,29,32)/t24-/m1/s1.
What are the key properties of N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide?
N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide has a molecular weight of 481.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-amino-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 54083697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).