3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

C30H31FN6O — CID 3149983

About 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3149983) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3149983
• Molecular Formula: C30H31FN6O
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.25
• IUPAC Name: 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccc(F)cc3)cc2c1
• InChI: InChI=1S/C30H31FN6O/c1-20-10-15-26-23(16-20)17-25(29(38)32-26)27(28-33-34-35-37(28)30(2,3)4)36(18-21-8-6-5-7-9-21)19-22-11-13-24(31)14-12-22/h5-17,27H,18-19H2,1-4H3,(H,32,38)
• InChIKey: BCSSSDSVNASCAB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 3149983) is 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccc(F)cc3)cc2c1.

What is the InChIKey of 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is BCSSSDSVNASCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-20-10-15-26-23(16-20)17-25(29(38)32-26)27(28-33-34-35-37(28)30(2,3)4)36(18-21-8-6-5-7-9-21)19-22-11-13-24(31)14-12-22/h5-17,27H,18-19H2,1-4H3,(H,32,38).

What are the key properties of 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 510.62 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3149983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).