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

C28H32FN7O2 — CID 1145783

IUPAC3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C28H32FN7O2/c1-2-38-23-11-12-25-19(17-23)18-24(28(37)30-25)26(27-31-32-33-36(27)22-5-3-4-6-22)35-15-13-34(14-16-35)21-9-7-20(29)8-10-21/h7-12,17-18,22,26H,2-6,13-16H2,1H3,(H,30,37)/t26-/m1/s1
InChIKeyKVJXVXRGGPSEKN-AREMUKBSSA-N
MW517.61 g/mol
LogP4.08
Rot. Bonds7

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

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1145783) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID1145783
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C28H32FN7O2/c1-2-38-23-11-12-25-19(17-23)18-24(28(37)30-25)26(27-31-32-33-36(27)22-5-3-4-6-22)35-15-13-34(14-16-35)21-9-7-20(29)8-10-21/h7-12,17-18,22,26H,2-6,13-16H2,1H3,(H,30,37)/t26-/m1/s1
InChIKeyKVJXVXRGGPSEKN-AREMUKBSSA-N
XLogP4.08
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160181
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147851
3-[(R)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-ethoxy-1H-quinolin-2-one
CID 1145765
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)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148171
3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3175495
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 6551215
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183386
ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 3183447
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1375267
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144795
7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183705

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 1145783) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)cc2c1.
What is the InChIKey of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is KVJXVXRGGPSEKN-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-2-38-23-11-12-25-19(17-23)18-24(28(37)30-25)26(27-31-32-33-36(27)22-5-3-4-6-22)35-15-13-34(14-16-35)21-9-7-20(29)8-10-21/h7-12,17-18,22,26H,2-6,13-16H2,1H3,(H,30,37)/t26-/m1/s1.
What are the key properties of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 517.61 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1145783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).