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

C29H29FN6O3 — CID 40612059

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

3-[(S)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 40612059) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 3-[(S)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 40612059
• Molecular Formula: C29H29FN6O3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: 3-[(S)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccc(F)cc3)Cc3ccco3)c(=O)[nH]c2c1
• InChI: InChI=1S/C29H29FN6O3/c1-19-6-9-21-15-25(29(37)31-26(21)14-19)27(28-32-33-34-36(28)18-24-5-3-13-39-24)35(17-23-4-2-12-38-23)16-20-7-10-22(30)11-8-20/h2,4,6-12,14-15,24,27H,3,5,13,16-18H2,1H3,(H,31,37)/t24-,27-/m0/s1
• InChIKey: YJDMNHWWUBZTKM-IGKIAQTJSA-N
• XLogP: 4.53
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 40612059) is 3-[(S)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccc(F)cc3)Cc3ccco3)c(=O)[nH]c2c1.

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

The InChIKey is YJDMNHWWUBZTKM-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-19-6-9-21-15-25(29(37)31-26(21)14-19)27(28-32-33-34-36(28)18-24-5-3-13-39-24)35(17-23-4-2-12-38-23)16-20-7-10-22(30)11-8-20/h2,4,6-12,14-15,24,27H,3,5,13,16-18H2,1H3,(H,31,37)/t24-,27-/m0/s1.

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

3-[(S)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 528.59 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 40612059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).