3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one

C27H30FN7O — CID 3175201

IUPAC3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12
InChIInChI=1S/C27H30FN7O/c1-18-7-6-8-19-17-21(27(36)29-24(18)19)25(26-30-31-32-35(26)20-9-2-3-10-20)34-15-13-33(14-16-34)23-12-5-4-11-22(23)28/h4-8,11-12,17,20,25H,2-3,9-10,13-16H2,1H3,(H,29,36)
InChIKeyTVFFZCCEGOGAHO-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.99
Rot. Bonds5

About 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3175201) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID3175201
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12
InChIInChI=1S/C27H30FN7O/c1-18-7-6-8-19-17-21(27(36)29-24(18)19)25(26-30-31-32-35(26)20-9-2-3-10-20)34-15-13-33(14-16-34)23-12-5-4-11-22(23)28/h4-8,11-12,17,20,25H,2-3,9-10,13-16H2,1H3,(H,29,36)
InChIKeyTVFFZCCEGOGAHO-UHFFFAOYSA-N
XLogP3.99
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175347
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148612
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158436
3-[(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3175198
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1146811
3-[(R)-(4-cyclohexylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1158355
3-[(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 653718
3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145126
3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 6550912
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161155
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145252
3-[(1-cyclopentyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3175197

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 3175201) is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c12.
What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is TVFFZCCEGOGAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-18-7-6-8-19-17-21(27(36)29-24(18)19)25(26-30-31-32-35(26)20-9-2-3-10-20)34-15-13-33(14-16-34)23-12-5-4-11-22(23)28/h4-8,11-12,17,20,25H,2-3,9-10,13-16H2,1H3,(H,29,36).
What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 487.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3175201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).