1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C30H29N9O3 — CID 67881714

About 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 67881714) has the molecular formula C30H29N9O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• PubChem CID: 67881714
• Molecular Formula: C30H29N9O3
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.24
• IUPAC Name: 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• SMILES: Cn1nnc(-c2cccc(NC(=O)NC3N=C(c4ccccc4)c4ccccc4N(CC(=O)N4CCCC4)C3=O)c2)n1
• InChI: InChI=1S/C30H29N9O3/c1-37-35-27(34-36-37)21-12-9-13-22(18-21)31-30(42)33-28-29(41)39(19-25(40)38-16-7-8-17-38)24-15-6-5-14-23(24)26(32-28)20-10-3-2-4-11-20/h2-6,9-15,18,28H,7-8,16-17,19H2,1H3,(H2,31,33,42)
• InChIKey: OKMRFCSBGDQJLL-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 137.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The IUPAC name of 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 67881714) is 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

What is the SMILES notation for 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The canonical SMILES for 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cn1nnc(-c2cccc(NC(=O)NC3N=C(c4ccccc4)c4ccccc4N(CC(=O)N4CCCC4)C3=O)c2)n1.

What is the InChIKey of 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The InChIKey is OKMRFCSBGDQJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O3/c1-37-35-27(34-36-37)21-12-9-13-22(18-21)31-30(42)33-28-29(41)39(19-25(40)38-16-7-8-17-38)24-15-6-5-14-23(24)26(32-28)20-10-3-2-4-11-20/h2-6,9-15,18,28H,7-8,16-17,19H2,1H3,(H2,31,33,42).

What are the key properties of 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 563.62 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 67881714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).