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

C29H28F3N7O2 — CID 1471263

IUPAC6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C29H28F3N7O2/c1-2-19-8-9-25-20(15-19)16-24(28(40)33-25)26(27-34-35-36-39(27)18-23-7-4-14-41-23)38-12-10-37(11-13-38)22-6-3-5-21(17-22)29(30,31)32/h3-9,14-17,26H,2,10-13,18H2,1H3,(H,33,40)/t26-/m0/s1
InChIKeyDMSRGPGSUGHBHJ-SANMLTNESA-N
MW563.58 g/mol
LogP4.65
Rot. Bonds7

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

6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 1471263) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
PubChem CID1471263
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C29H28F3N7O2/c1-2-19-8-9-25-20(15-19)16-24(28(40)33-25)26(27-34-35-36-39(27)18-23-7-4-14-41-23)38-12-10-37(11-13-38)22-6-3-5-21(17-22)29(30,31)32/h3-9,14-17,26H,2,10-13,18H2,1H3,(H,33,40)/t26-/m0/s1
InChIKeyDMSRGPGSUGHBHJ-SANMLTNESA-N
XLogP4.65
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one with MolForge

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Related Compounds

6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3195851
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-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3195752
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148340
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 28503168
6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1471129
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606465
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074169
3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1148327
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-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1157824

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 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) is 6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1.
What is the InChIKey of 6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is DMSRGPGSUGHBHJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-2-19-8-9-25-20(15-19)16-24(28(40)33-25)26(27-34-35-36-39(27)18-23-7-4-14-41-23)38-12-10-37(11-13-38)22-6-3-5-21(17-22)29(30,31)32/h3-9,14-17,26H,2,10-13,18H2,1H3,(H,33,40)/t26-/m0/s1.
What are the key properties of 6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 563.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1471263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).