7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H25FN6O4 — CID 1430217

IUPAC7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
InChIInChI=1S/C28H25FN6O4/c1-37-23-8-4-19(5-9-23)14-35-27(31-32-33-35)16-34(13-18-2-6-22(29)7-3-18)15-21-10-20-11-25-26(39-17-38-25)12-24(20)30-28(21)36/h2-12H,13-17H2,1H3,(H,30,36)
InChIKeyXDAXEQSLSGRYIW-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.64
Rot. Bonds9

About 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1430217) has the molecular formula C28H25FN6O4 and a molecular weight of 528.54 g/mol. Its IUPAC name is 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID1430217
Molecular FormulaC28H25FN6O4
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
InChIInChI=1S/C28H25FN6O4/c1-37-23-8-4-19(5-9-23)14-35-27(31-32-33-35)16-34(13-18-2-6-22(29)7-3-18)15-21-10-20-11-25-26(39-17-38-25)12-24(20)30-28(21)36/h2-12H,13-17H2,1H3,(H,30,36)
InChIKeyXDAXEQSLSGRYIW-UHFFFAOYSA-N
XLogP3.64
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one with MolForge

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Related Compounds

7-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3213032
3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200486
3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464269
8-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464408
3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171148
6,7-dimethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 1464290
ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1464384
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1463938
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171333
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1171654
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171762
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1171660

Frequently Asked Questions

What is the IUPAC name of 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1430217) is 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1.
What is the InChIKey of 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is XDAXEQSLSGRYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O4/c1-37-23-8-4-19(5-9-23)14-35-27(31-32-33-35)16-34(13-18-2-6-22(29)7-3-18)15-21-10-20-11-25-26(39-17-38-25)12-24(20)30-28(21)36/h2-12H,13-17H2,1H3,(H,30,36).
What are the key properties of 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 528.54 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1430217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).