3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

C28H29FN6O2 — CID 1074240

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1074240) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 1074240
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccc(F)cc3)Cc3ccco3)c(=O)[nH]c2c1
• InChI: InChI=1S/C28H29FN6O2/c1-18-7-10-20-15-23(27(36)30-24(20)14-18)25(26-31-32-33-35(26)28(2,3)4)34(17-22-6-5-13-37-22)16-19-8-11-21(29)12-9-19/h5-15,25H,16-17H2,1-4H3,(H,30,36)/t25-/m0/s1
• InChIKey: UURGLRNFEWDAFC-VWLOTQADSA-N
• XLogP: 5.10
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1074240) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccc(F)cc3)Cc3ccco3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is UURGLRNFEWDAFC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-18-7-10-20-15-23(27(36)30-24(20)14-18)25(26-31-32-33-35(26)28(2,3)4)34(17-22-6-5-13-37-22)16-19-8-11-21(29)12-9-19/h5-15,25H,16-17H2,1-4H3,(H,30,36)/t25-/m0/s1.

What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 500.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1074240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).