3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C29H31FN6O2 — CID 28606419

About 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 28606419) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 28606419
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1
• InChI: InChI=1S/C29H31FN6O2/c1-5-29(3,4)36-27(32-33-34-36)26(24-16-21-15-19(2)8-13-25(21)31-28(24)37)35(18-23-7-6-14-38-23)17-20-9-11-22(30)12-10-20/h6-16,26H,5,17-18H2,1-4H3,(H,31,37)/t26-/m1/s1
• InChIKey: MJADPSOGOSQZOE-AREMUKBSSA-N
• XLogP: 5.49
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 28606419) is 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(F)cc1)Cc1ccco1.

What is the InChIKey of 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is MJADPSOGOSQZOE-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-5-29(3,4)36-27(32-33-34-36)26(24-16-21-15-19(2)8-13-25(21)31-28(24)37)35(18-23-7-6-14-38-23)17-20-9-11-22(30)12-10-20/h6-16,26H,5,17-18H2,1-4H3,(H,31,37)/t26-/m1/s1.

What are the key properties of 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 514.61 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28606419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).