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

C28H29FN6O3S — CID 3199674

IUPAC3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C28H29FN6O3S/c1-4-24(27-31-32-33-35(27)15-18-7-9-21(29)10-8-18)34(17-22-6-5-11-39-22)16-20-12-19-13-25(37-2)26(38-3)14-23(19)30-28(20)36/h5-14,24H,4,15-17H2,1-3H3,(H,30,36)
InChIKeyNJVCUDKSQRQCQK-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.93
Rot. Bonds11

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

3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 3199674) has the molecular formula C28H29FN6O3S and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID3199674
Molecular FormulaC28H29FN6O3S
Molecular Weight548.64 g/mol
Exact Mass548.20
IUPAC Name3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C28H29FN6O3S/c1-4-24(27-31-32-33-35(27)15-18-7-9-21(29)10-8-18)34(17-22-6-5-11-39-22)16-20-12-19-13-25(37-2)26(38-3)14-23(19)30-28(20)36/h5-14,24H,4,15-17H2,1-3H3,(H,30,36)
InChIKeyNJVCUDKSQRQCQK-UHFFFAOYSA-N
XLogP4.93
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-dimethyl-1H-quinolin-2-one
CID 3199789
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
7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438839
3-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 98103637
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199444
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465204
7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3204536
3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464948
3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1465016
6,7-dimethoxy-3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3199668
3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199887

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 3199674) is 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.
What is the InChIKey of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is NJVCUDKSQRQCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3S/c1-4-24(27-31-32-33-35(27)15-18-7-9-21(29)10-8-18)34(17-22-6-5-11-39-22)16-20-12-19-13-25(37-2)26(38-3)14-23(19)30-28(20)36/h5-14,24H,4,15-17H2,1-3H3,(H,30,36).
What are the key properties of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 548.64 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3199674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).