3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C25H27FN6O2 — CID 3186219

IUPAC3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C25H27FN6O2/c1-17-4-7-19-12-20(25(33)27-23(19)11-17)14-31(13-18-5-8-21(26)9-6-18)16-24-28-29-30-32(24)15-22-3-2-10-34-22/h4-9,11-12,22H,2-3,10,13-16H2,1H3,(H,27,33)
InChIKeyWPRHHQSAIIDCLC-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.34
Rot. Bonds8

About 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3186219) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3186219
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C25H27FN6O2/c1-17-4-7-19-12-20(25(33)27-23(19)11-17)14-31(13-18-5-8-21(26)9-6-18)16-24-28-29-30-32(24)15-22-3-2-10-34-22/h4-9,11-12,22H,2-3,10,13-16H2,1H3,(H,27,33)
InChIKeyWPRHHQSAIIDCLC-UHFFFAOYSA-N
XLogP3.34
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3199042
3-[[(4-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170811
3-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170813
8-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464357
7-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3709936
3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1170901
6-methoxy-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 656258
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171412
3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171417
3-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3186321
3-[[(2-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171328

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3186219) is 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is WPRHHQSAIIDCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-17-4-7-19-12-20(25(33)27-23(19)11-17)14-31(13-18-5-8-21(26)9-6-18)16-24-28-29-30-32(24)15-22-3-2-10-34-22/h4-9,11-12,22H,2-3,10,13-16H2,1H3,(H,27,33).
What are the key properties of 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 462.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3186219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).