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

C26H30FN7O2 — CID 647600

IUPAC6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C26H30FN7O2/c1-3-18-4-9-23-19(16-18)17-22(26(35)28-23)24(25-29-30-31-34(25)14-15-36-2)33-12-10-32(11-13-33)21-7-5-20(27)6-8-21/h4-9,16-17,24H,3,10-15H2,1-2H3,(H,28,35)
InChIKeyXDLKIOLISZKPSQ-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.77
Rot. Bonds8

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

6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 647600) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
PubChem CID647600
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIInChI=1S/C26H30FN7O2/c1-3-18-4-9-23-19(16-18)17-22(26(35)28-23)24(25-29-30-31-34(25)14-15-36-2)33-12-10-32(11-13-33)21-7-5-20(27)6-8-21/h4-9,16-17,24H,3,10-15H2,1-2H3,(H,28,35)
InChIKeyXDLKIOLISZKPSQ-UHFFFAOYSA-N
XLogP2.77
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 647600) is 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1.
What is the InChIKey of 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The InChIKey is XDLKIOLISZKPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-3-18-4-9-23-19(16-18)17-22(26(35)28-23)24(25-29-30-31-34(25)14-15-36-2)33-12-10-32(11-13-33)21-7-5-20(27)6-8-21/h4-9,16-17,24H,3,10-15H2,1-2H3,(H,28,35).
What are the key properties of 6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
6-ethyl-3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 491.57 g/mol, XLogP of 2.77, 8 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-(2-methoxyethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 647600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).