4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide

C27H28N6O3 — CID 154838064

About 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide

4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 154838064) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 154838064
• Molecular Formula: C27H28N6O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.22
• IUPAC Name: 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide
• SMILES: Cc1cccc(C(=O)N2CCCN(C(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)CC2)c1
• InChI: InChI=1S/C27H28N6O3/c1-20-7-4-9-22(17-20)25(34)30-12-6-13-31(16-15-30)26(35)28-23-10-5-8-21(18-23)19-33-27(36)32-14-3-2-11-24(32)29-33/h2-5,7-11,14,17-18H,6,12-13,15-16,19H2,1H3,(H,28,35)
• InChIKey: LJCBGCZXZQVOAT-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 91.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide (CID 154838064) is 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide is Cc1cccc(C(=O)N2CCCN(C(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)CC2)c1.

What is the InChIKey of 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide?

The InChIKey is LJCBGCZXZQVOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-20-7-4-9-22(17-20)25(34)30-12-6-13-31(16-15-30)26(35)28-23-10-5-8-21(18-23)19-33-27(36)32-14-3-2-11-24(32)29-33/h2-5,7-11,14,17-18H,6,12-13,15-16,19H2,1H3,(H,28,35).

What are the key properties of 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide?

4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylbenzoyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 154838064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).