3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one

C25H27FN6O2 — CID 1170901

IUPAC3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c12
InChIInChI=1S/C25H27FN6O2/c1-17-4-2-5-19-12-20(25(33)27-24(17)19)14-31(13-18-7-9-21(26)10-8-18)16-23-28-29-30-32(23)15-22-6-3-11-34-22/h2,4-5,7-10,12,22H,3,6,11,13-16H2,1H3,(H,27,33)/t22-/m0/s1
InChIKeyZVKKPXPRGYKMAR-QFIPXVFZSA-N
MW462.53 g/mol
LogP3.34
Rot. Bonds8

About 3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1170901) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID1170901
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c12
InChIInChI=1S/C25H27FN6O2/c1-17-4-2-5-19-12-20(25(33)27-24(17)19)14-31(13-18-7-9-21(26)10-8-18)16-23-28-29-30-32(23)15-22-6-3-11-34-22/h2,4-5,7-10,12,22H,3,6,11,13-16H2,1H3,(H,27,33)/t22-/m0/s1
InChIKeyZVKKPXPRGYKMAR-QFIPXVFZSA-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

3-[[(4-fluorophenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3186219
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-methyl-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3199042
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-[[benzyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170716
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-[[(2-methoxyphenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171328
6-methoxy-3-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 656258
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
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171412
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3200499
8-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 98103480

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one (CID 1170901) is 3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c12.
What is the InChIKey of 3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is ZVKKPXPRGYKMAR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-17-4-2-5-19-12-20(25(33)27-24(17)19)14-31(13-18-7-9-21(26)10-8-18)16-23-28-29-30-32(23)15-22-6-3-11-34-22/h2,4-5,7-10,12,22H,3,6,11,13-16H2,1H3,(H,27,33)/t22-/m0/s1.
What are the key properties of 3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[(4-fluorophenyl)methyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-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-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).