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

C23H19ClN4O4 — CID 136699424

IUPAC(9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
SMILESCOc1cc([C@H]2CC(=O)Nc3ccc4nn(-c5ccc(OC)c(Cl)c5)nc4c32)ccc1O
InChIInChI=1S/C23H19ClN4O4/c1-31-19-8-4-13(10-15(19)24)28-26-17-6-5-16-22(23(17)27-28)14(11-21(30)25-16)12-3-7-18(29)20(9-12)32-2/h3-10,14,29H,11H2,1-2H3,(H,25,30)/t14-/m1/s1
InChIKeyMTMNUQPDGVLIIK-CQSZACIVSA-N
MW450.88 g/mol
LogP4.27
Rot. Bonds4

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

(9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one (PubChem CID 136699424) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is (9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one.

Molecular Properties

Compound Name(9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
PubChem CID136699424
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name(9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
SMILESCOc1cc([C@H]2CC(=O)Nc3ccc4nn(-c5ccc(OC)c(Cl)c5)nc4c32)ccc1O
InChIInChI=1S/C23H19ClN4O4/c1-31-19-8-4-13(10-15(19)24)28-26-17-6-5-16-22(23(17)27-28)14(11-21(30)25-16)12-3-7-18(29)20(9-12)32-2/h3-10,14,29H,11H2,1-2H3,(H,25,30)/t14-/m1/s1
InChIKeyMTMNUQPDGVLIIK-CQSZACIVSA-N
XLogP4.27
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676708
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
8-(3-chloro-4-methoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 17285471
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7112284
3-(3-chlorophenyl)-7-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 45493702
4-(3-hydroxy-4-methoxyphenyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632417

Frequently Asked Questions

What is the IUPAC name of (9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
The IUPAC name of (9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one (CID 136699424) is (9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one.
What is the SMILES notation for (9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
The canonical SMILES for (9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one is COc1cc([C@H]2CC(=O)Nc3ccc4nn(-c5ccc(OC)c(Cl)c5)nc4c32)ccc1O.
What is the InChIKey of (9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
The InChIKey is MTMNUQPDGVLIIK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-31-19-8-4-13(10-15(19)24)28-26-17-6-5-16-22(23(17)27-28)14(11-21(30)25-16)12-3-7-18(29)20(9-12)32-2/h3-10,14,29H,11H2,1-2H3,(H,25,30)/t14-/m1/s1.
What are the key properties of (9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
(9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one has a molecular weight of 450.88 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one is sourced from PubChem (CID 136699424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).