3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

C30H31FN6O4 — CID 1463938

IUPAC3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C30H31FN6O4/c1-39-25-10-7-22-15-23(30(38)32-26(22)16-25)18-36(13-12-20-6-11-27(40-2)28(14-20)41-3)19-29-33-34-35-37(29)17-21-4-8-24(31)9-5-21/h4-11,14-16H,12-13,17-19H2,1-3H3,(H,32,38)
InChIKeyJQYLDJPWTYOTRV-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.97
Rot. Bonds12

About 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1463938) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID1463938
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C30H31FN6O4/c1-39-25-10-7-22-15-23(30(38)32-26(22)16-25)18-36(13-12-20-6-11-27(40-2)28(14-20)41-3)19-29-33-34-35-37(29)17-21-4-8-24(31)9-5-21/h4-11,14-16H,12-13,17-19H2,1-3H3,(H,32,38)
InChIKeyJQYLDJPWTYOTRV-UHFFFAOYSA-N
XLogP3.97
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171664
3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464269
6,7-dimethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 1464290
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
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464082
6-ethyl-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1170760
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1171592
3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171148
3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171251
7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200553
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171457
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200650

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 1463938) is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is JQYLDJPWTYOTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-39-25-10-7-22-15-23(30(38)32-26(22)16-25)18-36(13-12-20-6-11-27(40-2)28(14-20)41-3)19-29-33-34-35-37(29)17-21-4-8-24(31)9-5-21/h4-11,14-16H,12-13,17-19H2,1-3H3,(H,32,38).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 558.61 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1463938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).