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

C23H32N6O — CID 7130019

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

3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 7130019) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 7130019
• Molecular Formula: C23H32N6O
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.26
• IUPAC Name: 3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCCCCC3)cc2c1
• InChI: InChI=1S/C23H32N6O/c1-15-12-16(2)19-17(13-15)14-18(22(30)24-19)20(28-10-8-6-7-9-11-28)21-25-26-27-29(21)23(3,4)5/h12-14,20H,6-11H2,1-5H3,(H,24,30)/t20-/m1/s1
• InChIKey: QIUZQHPZSVWVKZ-HXUWFJFHSA-N
• XLogP: 3.85
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 7130019) is 3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCCCCC3)cc2c1.

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

The InChIKey is QIUZQHPZSVWVKZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N6O/c1-15-12-16(2)19-17(13-15)14-18(22(30)24-19)20(28-10-8-6-7-9-11-28)21-25-26-27-29(21)23(3,4)5/h12-14,20H,6-11H2,1-5H3,(H,24,30)/t20-/m1/s1.

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

3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 408.55 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 7130019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).