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

C27H30FN7O2 — CID 3175495

IUPAC3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C27H30FN7O2/c1-37-22-11-6-18-16-23(27(36)29-24(18)17-22)25(26-30-31-32-35(26)21-4-2-3-5-21)34-14-12-33(13-15-34)20-9-7-19(28)8-10-20/h6-11,16-17,21,25H,2-5,12-15H2,1H3,(H,29,36)
InChIKeyKQXQTAAASHWJPJ-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.69
Rot. Bonds6

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

3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3175495) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID3175495
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C27H30FN7O2/c1-37-22-11-6-18-16-23(27(36)29-24(18)17-22)25(26-30-31-32-35(26)21-4-2-3-5-21)34-14-12-33(13-15-34)20-9-7-19(28)8-10-20/h6-11,16-17,21,25H,2-5,12-15H2,1H3,(H,29,36)
InChIKeyKQXQTAAASHWJPJ-UHFFFAOYSA-N
XLogP3.69
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147851
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147844
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 1375289
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1375314
7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183705
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1145783
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183702
3-[(1-cyclopentyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183313
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 28604693
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148171
3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 23997250
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183305

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 3175495) is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is KQXQTAAASHWJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-37-22-11-6-18-16-23(27(36)29-24(18)17-22)25(26-30-31-32-35(26)21-4-2-3-5-21)34-14-12-33(13-15-34)20-9-7-19(28)8-10-20/h6-11,16-17,21,25H,2-5,12-15H2,1H3,(H,29,36).
What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?
3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 503.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3175495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).