3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C29H31FN6O2 — CID 3195657

About 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3195657) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 3195657
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N(CCc3ccc(F)cc3)Cc3ccco3)c(=O)[nH]c12
• InChI: InChI=1S/C29H31FN6O2/c1-19-7-5-8-21-17-24(28(37)31-25(19)21)26(27-32-33-34-36(27)29(2,3)4)35(18-23-9-6-16-38-23)15-14-20-10-12-22(30)13-11-20/h5-13,16-17,26H,14-15,18H2,1-4H3,(H,31,37)
• InChIKey: TWQAECVOAHHORR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 3195657) is 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N(CCc3ccc(F)cc3)Cc3ccco3)c(=O)[nH]c12.

What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is TWQAECVOAHHORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-19-7-5-8-21-17-24(28(37)31-25(19)21)26(27-32-33-34-36(27)29(2,3)4)35(18-23-9-6-16-38-23)15-14-20-10-12-22(30)13-11-20/h5-13,16-17,26H,14-15,18H2,1-4H3,(H,31,37).

What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?

3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 514.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-tert-butyltetrazol-5-yl)-[2-(4-fluorophenyl)ethyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3195657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).