3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C29H28FN7O — CID 1144913

About 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1144913) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1144913
• Molecular Formula: C29H28FN7O
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.23
• IUPAC Name: 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1
• InChI: InChI=1S/C29H28FN7O/c1-20-11-12-25-22(17-20)18-23(29(38)31-25)27(28-32-33-34-37(28)19-21-7-3-2-4-8-21)36-15-13-35(14-16-36)26-10-6-5-9-24(26)30/h2-12,17-18,27H,13-16,19H2,1H3,(H,31,38)/t27-/m1/s1
• InChIKey: DXWZKQRHXYSMBG-HHHXNRCGSA-N
• XLogP: 3.92
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 1144913) is 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1.

What is the InChIKey of 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is DXWZKQRHXYSMBG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28FN7O/c1-20-11-12-25-22(17-20)18-23(29(38)31-25)27(28-32-33-34-37(28)19-21-7-3-2-4-8-21)36-15-13-35(14-16-36)26-10-6-5-9-24(26)30/h2-12,17-18,27H,13-16,19H2,1H3,(H,31,38)/t27-/m1/s1.

What are the key properties of 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 509.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1144913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).