6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

C28H28FN7O2 — CID 3195851

IUPAC6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C28H28FN7O2/c1-2-19-5-10-25-20(16-19)17-24(28(37)30-25)26(27-31-32-33-36(27)18-23-4-3-15-38-23)35-13-11-34(12-14-35)22-8-6-21(29)7-9-22/h3-10,15-17,26H,2,11-14,18H2,1H3,(H,30,37)
InChIKeyCUIRBRVMPDBHIW-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.77
Rot. Bonds7

About 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 3195851) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
PubChem CID3195851
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C28H28FN7O2/c1-2-19-5-10-25-20(16-19)17-24(28(37)30-25)26(27-31-32-33-36(27)18-23-4-3-15-38-23)35-13-11-34(12-14-35)22-8-6-21(29)7-9-22/h3-10,15-17,26H,2,11-14,18H2,1H3,(H,30,37)
InChIKeyCUIRBRVMPDBHIW-UHFFFAOYSA-N
XLogP3.77
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 1471263
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148340
3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1471251
ethyl 1-[(R)-(6-ethyl-2-oxo-1H-quinolin-3-yl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
CID 1471336
3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3195767
3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470960
6-ethyl-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 6551139
3-[(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3175171
3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98100884
6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1471129
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1375267
7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 92764410

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 3195851) is 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc2c1.
What is the InChIKey of 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The InChIKey is CUIRBRVMPDBHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-2-19-5-10-25-20(16-19)17-24(28(37)30-25)26(27-31-32-33-36(27)18-23-4-3-15-38-23)35-13-11-34(12-14-35)22-8-6-21(29)7-9-22/h3-10,15-17,26H,2,11-14,18H2,1H3,(H,30,37).
What are the key properties of 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 513.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3195851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).