3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C26H31FN6O2 — CID 3199815

IUPAC3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C26H31FN6O2/c1-5-24(25-29-30-31-33(25)10-11-35-4)32(15-19-6-8-22(27)9-7-19)16-21-14-20-12-17(2)18(3)13-23(20)28-26(21)34/h6-9,12-14,24H,5,10-11,15-16H2,1-4H3,(H,28,34)
InChIKeyVPAQAAGAAMJUNL-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.07
Rot. Bonds10

About 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3199815) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID3199815
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C26H31FN6O2/c1-5-24(25-29-30-31-33(25)10-11-35-4)32(15-19-6-8-22(27)9-7-19)16-21-14-20-12-17(2)18(3)13-23(20)28-26(21)34/h6-9,12-14,24H,5,10-11,15-16H2,1-4H3,(H,28,34)
InChIKeyVPAQAAGAAMJUNL-UHFFFAOYSA-N
XLogP4.07
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3199668
6-methoxy-3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3199475
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199789
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98103672
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199773
3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1465016
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199444
3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464751
7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98103970
3-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464951
3-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464944
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199674

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3199815) is 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is VPAQAAGAAMJUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-5-24(25-29-30-31-33(25)10-11-35-4)32(15-19-6-8-22(27)9-7-19)16-21-14-20-12-17(2)18(3)13-23(20)28-26(21)34/h6-9,12-14,24H,5,10-11,15-16H2,1-4H3,(H,28,34).
What are the key properties of 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[(4-fluorophenyl)methyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 478.57 g/mol, XLogP of 4.07, 10 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-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3199815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).