3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

C25H34N6O — CID 3175368

About 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3175368) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3175368
• Molecular Formula: C25H34N6O
• Molecular Weight: 434.59 g/mol
• Exact Mass: 434.28
• IUPAC Name: 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCCCCC3)cc2c1
• InChI: InChI=1S/C25H34N6O/c1-17-14-18(2)22-19(15-17)16-21(25(32)26-22)23(30-12-8-3-4-9-13-30)24-27-28-29-31(24)20-10-6-5-7-11-20/h14-16,20,23H,3-13H2,1-2H3,(H,26,32)
• InChIKey: BUCUPSWNFSOEJK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.59
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3175368) is 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCCCCC3)cc2c1.

What is the InChIKey of 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is BUCUPSWNFSOEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-17-14-18(2)22-19(15-17)16-21(25(32)26-22)23(30-12-8-3-4-9-13-30)24-27-28-29-31(24)20-10-6-5-7-11-20/h14-16,20,23H,3-13H2,1-2H3,(H,26,32).

What are the key properties of 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 434.59 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3175368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).