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

C26H30FN7O2 — CID 3183312

IUPAC3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCCCN1CCN(C(c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN7O2/c1-3-10-32-11-13-33(14-12-32)24(22-15-19-6-9-21(36-2)16-23(19)28-26(22)35)25-29-30-31-34(25)17-18-4-7-20(27)8-5-18/h4-9,15-16,24H,3,10-14,17H2,1-2H3,(H,28,35)
InChIKeyKKDMGKGXCHDBQF-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.83
Rot. Bonds8

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

3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3183312) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID3183312
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCCCN1CCN(C(c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN7O2/c1-3-10-32-11-13-33(14-12-32)24(22-15-19-6-9-21(36-2)16-23(19)28-26(22)35)25-29-30-31-34(25)17-18-4-7-20(27)8-5-18/h4-9,15-16,24H,3,10-14,17H2,1-2H3,(H,28,35)
InChIKeyKKDMGKGXCHDBQF-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3183336
3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1159701
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183342
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1160024
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159899
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 3183228
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159807
3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159401
3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1145897
3-[(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 3175526
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7-methyl-1H-quinolin-2-one
CID 3182662
3-[(1-cyclopentyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183313

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one (CID 3183312) is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one is CCCN1CCN(C(c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is KKDMGKGXCHDBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-3-10-32-11-13-33(14-12-32)24(22-15-19-6-9-21(36-2)16-23(19)28-26(22)35)25-29-30-31-34(25)17-18-4-7-20(27)8-5-18/h4-9,15-16,24H,3,10-14,17H2,1-2H3,(H,28,35).
What are the key properties of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 491.57 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3183312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).