3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C27H32FN7O — CID 3182679

IUPAC3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H32FN7O/c1-5-27(3,4)35-25(30-31-32-35)24(22-17-19-7-6-18(2)16-23(19)29-26(22)36)34-14-12-33(13-15-34)21-10-8-20(28)9-11-21/h6-11,16-17,24H,5,12-15H2,1-4H3,(H,29,36)
InChIKeyOGWSEUPZCKWXKG-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.02
Rot. Bonds6

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

3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3182679) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3182679
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H32FN7O/c1-5-27(3,4)35-25(30-31-32-35)24(22-17-19-7-6-18(2)16-23(19)29-26(22)36)34-14-12-33(13-15-34)21-10-8-20(28)9-11-21/h6-11,16-17,24H,5,12-15H2,1-4H3,(H,29,36)
InChIKeyOGWSEUPZCKWXKG-UHFFFAOYSA-N
XLogP4.02
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159423
7-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1158024
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158517
3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1157949
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 28606720
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 28606716
3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159932
7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183704
6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1157824
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159303
7-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159959

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 3182679) is 3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is OGWSEUPZCKWXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-5-27(3,4)35-25(30-31-32-35)24(22-17-19-7-6-18(2)16-23(19)29-26(22)36)34-14-12-33(13-15-34)21-10-8-20(28)9-11-21/h6-11,16-17,24H,5,12-15H2,1-4H3,(H,29,36).
What are the key properties of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 489.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).