4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one

C18H29N5O2 — CID 56874676

About 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56874676) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one
• PubChem CID: 56874676
• Molecular Formula: C18H29N5O2
• Molecular Weight: 347.46 g/mol
• Exact Mass: 347.23
• IUPAC Name: 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one
• SMILES: Cc1nc(CCC(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)n[nH]1
• InChI: InChI=1S/C18H29N5O2/c1-12(2)15-11-22(9-8-18(25)23(15)10-14-4-5-14)17(24)7-6-16-19-13(3)20-21-16/h12,14-15H,4-11H2,1-3H3,(H,19,20,21)
• InChIKey: VWTSIVWOBGKUCK-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.46
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one?

The IUPAC name of 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56874676) is 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one.

What is the SMILES notation for 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one?

The canonical SMILES for 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1nc(CCC(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)n[nH]1.

What is the InChIKey of 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one?

The InChIKey is VWTSIVWOBGKUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-12(2)15-11-22(9-8-18(25)23(15)10-14-4-5-14)17(24)7-6-16-19-13(3)20-21-16/h12,14-15H,4-11H2,1-3H3,(H,19,20,21).

What are the key properties of 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one?

4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 347.46 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56874676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).