3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

C30H30FN7O — CID 1159416

About 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1159416) has the molecular formula C30H30FN7O and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1159416
• Molecular Formula: C30H30FN7O
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.25
• IUPAC Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C30H30FN7O/c1-20-16-23-18-26(30(39)32-27(23)17-21(20)2)28(37-14-12-36(13-15-37)25-6-4-3-5-7-25)29-33-34-35-38(29)19-22-8-10-24(31)11-9-22/h3-11,16-18,28H,12-15,19H2,1-2H3,(H,32,39)/t28-/m0/s1
• InChIKey: YNANIEIFAOKKSG-NDEPHWFRSA-N
• XLogP: 4.23
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1159416) is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is YNANIEIFAOKKSG-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30FN7O/c1-20-16-23-18-26(30(39)32-27(23)17-21(20)2)28(37-14-12-36(13-15-37)25-6-4-3-5-7-25)29-33-34-35-38(29)19-22-8-10-24(31)11-9-22/h3-11,16-18,28H,12-15,19H2,1-2H3,(H,32,39)/t28-/m0/s1.

What are the key properties of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 523.62 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1159416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).