3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

C25H27FN6O4 — CID 3183497

IUPAC3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H27FN6O4/c1-35-21-12-16-11-19(25(34)27-20(16)13-22(21)36-2)23(31-9-7-18(33)8-10-31)24-28-29-30-32(24)14-15-3-5-17(26)6-4-15/h3-6,11-13,18,23,33H,7-10,14H2,1-2H3,(H,27,34)
InChIKeyRZDLKPAZQIOKOY-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.27
Rot. Bonds7

About 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 3183497) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID3183497
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H27FN6O4/c1-35-21-12-16-11-19(25(34)27-20(16)13-22(21)36-2)23(31-9-7-18(33)8-10-31)24-28-29-30-32(24)14-15-3-5-17(26)6-4-15/h3-6,11-13,18,23,33H,7-10,14H2,1-2H3,(H,27,34)
InChIKeyRZDLKPAZQIOKOY-UHFFFAOYSA-N
XLogP2.27
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160811
6-ethyl-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 6551139
7-[(4-hydroxypiperidin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183637
3-[(R)-(1-benzyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159946
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 3183228
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3182480
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1157034
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159899
6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1160272
3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1159701
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3183336
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183143

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 3183497) is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is RZDLKPAZQIOKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-35-21-12-16-11-19(25(34)27-20(16)13-22(21)36-2)23(31-9-7-18(33)8-10-31)24-28-29-30-32(24)14-15-3-5-17(26)6-4-15/h3-6,11-13,18,23,33H,7-10,14H2,1-2H3,(H,27,34).
What are the key properties of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 494.53 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3183497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).