N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C27H30ClFN4O3 — CID 54151971

About N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 54151971) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
• PubChem CID: 54151971
• Molecular Formula: C27H30ClFN4O3
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.20
• IUPAC Name: N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
• SMILES: C=CCC(C(N)=O)C(CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N(C)C1=O
• InChI: InChI=1S/C27H30ClFN4O3/c1-5-8-17(24(30)34)19(13-15(2)3)26(35)32-25-27(36)33(4)22-12-11-16(28)14-20(22)23(31-25)18-9-6-7-10-21(18)29/h5-7,9-12,14-15,17,19,25H,1,8,13H2,2-4H3,(H2,30,34)(H,32,35)/t17?,19?,25-/m1/s1
• InChIKey: OIJLSBQPEYQMOD-WKBCRJLYSA-N
• XLogP: 4.08
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

The IUPAC name of N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 54151971) is N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

What is the SMILES notation for N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

The canonical SMILES for N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is C=CCC(C(N)=O)C(CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N(C)C1=O.

What is the InChIKey of N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

The InChIKey is OIJLSBQPEYQMOD-WKBCRJLYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-5-8-17(24(30)34)19(13-15(2)3)26(35)32-25-27(36)33(4)22-12-11-16(28)14-20(22)23(31-25)18-9-6-7-10-21(18)29/h5-7,9-12,14-15,17,19,25H,1,8,13H2,2-4H3,(H2,30,34)(H,32,35)/t17?,19?,25-/m1/s1.

What are the key properties of N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 513.01 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 54151971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).