N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide

C28H25F3N8O3 — CID 11786529

About N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide

N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide (PubChem CID 11786529) has the molecular formula C28H25F3N8O3 and a molecular weight of 578.56 g/mol. Its IUPAC name is N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide
• PubChem CID: 11786529
• Molecular Formula: C28H25F3N8O3
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.20
• IUPAC Name: N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncncc32)CC1
• InChI: InChI=1S/C28H25F3N8O3/c29-28(30,31)15-38-20-9-5-4-8-19(20)22(17-6-2-1-3-7-17)34-24(25(38)40)36-26(41)37-12-10-18(11-13-37)39-21-14-32-16-33-23(21)35-27(39)42/h1-9,14,16,18,24H,10-13,15H2,(H,36,41)(H,32,33,35,42)/t24-/m0/s1
• InChIKey: MGBDQFLGOCZZBH-DEOSSOPVSA-N
• XLogP: 3.24
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide (CID 11786529) is N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide is O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncncc32)CC1.

What is the InChIKey of N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide?

The InChIKey is MGBDQFLGOCZZBH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F3N8O3/c29-28(30,31)15-38-20-9-5-4-8-19(20)22(17-6-2-1-3-7-17)34-24(25(38)40)36-26(41)37-12-10-18(11-13-37)39-21-14-32-16-33-23(21)35-27(39)42/h1-9,14,16,18,24H,10-13,15H2,(H,36,41)(H,32,33,35,42)/t24-/m0/s1.

What are the key properties of N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide?

N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide has a molecular weight of 578.56 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11786529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).