(9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one

C22H17ClN4O3 — CID 136676708

IUPAC(9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
SMILESCOc1ccc(-n2nc3ccc4c(c3n2)[C@H](c2cccc(O)c2)CC(=O)N4)cc1Cl
InChIInChI=1S/C22H17ClN4O3/c1-30-19-8-5-13(10-16(19)23)27-25-18-7-6-17-21(22(18)26-27)15(11-20(29)24-17)12-3-2-4-14(28)9-12/h2-10,15,28H,11H2,1H3,(H,24,29)/t15-/m0/s1
InChIKeySNPGBLIFWJWUGV-HNNXBMFYSA-N
MW420.86 g/mol
LogP4.26
Rot. Bonds3

About (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one

(9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one (PubChem CID 136676708) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one.

Molecular Properties

Compound Name(9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
PubChem CID136676708
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name(9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
SMILESCOc1ccc(-n2nc3ccc4c(c3n2)[C@H](c2cccc(O)c2)CC(=O)N4)cc1Cl
InChIInChI=1S/C22H17ClN4O3/c1-30-19-8-5-13(10-16(19)23)27-25-18-7-6-17-21(22(18)26-27)15(11-20(29)24-17)12-3-2-4-14(28)9-12/h2-10,15,28H,11H2,1H3,(H,24,29)/t15-/m0/s1
InChIKeySNPGBLIFWJWUGV-HNNXBMFYSA-N
XLogP4.26
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136699424
2-(3-chloro-4-methoxyphenyl)-9-(furan-2-yl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 135636461
(9S)-9-(3,4-dimethoxyphenyl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676654
(9R)-9-(3,4-dimethoxyphenyl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676655
(9R)-2-(4-fluorophenyl)-9-(4-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676687
4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid
CID 136676705
(9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-8,9-dihydro-6H-[1,2,5]thiadiazolo[3,4-f]quinolin-7-one
CID 136699388
4-(3,4-dichlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 3158483
4-(3-hydroxyphenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655216
8-(3-chloro-4-methoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 17285471
3-(3-chlorophenyl)-7-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 45493702
(9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676667

Frequently Asked Questions

What is the IUPAC name of (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
The IUPAC name of (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one (CID 136676708) is (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one.
What is the SMILES notation for (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
The canonical SMILES for (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one is COc1ccc(-n2nc3ccc4c(c3n2)[C@H](c2cccc(O)c2)CC(=O)N4)cc1Cl.
What is the InChIKey of (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
The InChIKey is SNPGBLIFWJWUGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-30-19-8-5-13(10-16(19)23)27-25-18-7-6-17-21(22(18)26-27)15(11-20(29)24-17)12-3-2-4-14(28)9-12/h2-10,15,28H,11H2,1H3,(H,24,29)/t15-/m0/s1.
What are the key properties of (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
(9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one has a molecular weight of 420.86 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one is sourced from PubChem (CID 136676708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).