3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one

C28H26FN7O4 — CID 1159807

About 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1159807) has the molecular formula C28H26FN7O4 and a molecular weight of 543.56 g/mol. Its IUPAC name is 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1159807
• Molecular Formula: C28H26FN7O4
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.20
• IUPAC Name: 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C28H26FN7O4/c1-39-21-9-6-19-15-22(27(37)30-23(19)16-21)25(26-31-32-33-36(26)17-18-4-7-20(29)8-5-18)34-10-12-35(13-11-34)28(38)24-3-2-14-40-24/h2-9,14-16,25H,10-13,17H2,1H3,(H,30,37)/t25-/m1/s1
• InChIKey: VJHKOPFYDCNBPL-RUZDIDTESA-N
• XLogP: 2.85
• TPSA: 122.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1159807) is 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is VJHKOPFYDCNBPL-RUZDIDTESA-N. The full InChI is InChI=1S/C28H26FN7O4/c1-39-21-9-6-19-15-22(27(37)30-23(19)16-21)25(26-31-32-33-36(26)17-18-4-7-20(29)8-5-18)34-10-12-35(13-11-34)28(38)24-3-2-14-40-24/h2-9,14-16,25H,10-13,17H2,1H3,(H,30,37)/t25-/m1/s1.

What are the key properties of 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 543.56 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1159807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).