4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid

C22H16N4O3 — CID 136676705

IUPAC4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid
SMILESO=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3nn(-c4ccccc4)nc23)N1
InChIInChI=1S/C22H16N4O3/c27-19-12-16(13-6-8-14(9-7-13)22(28)29)20-17(23-19)10-11-18-21(20)25-26(24-18)15-4-2-1-3-5-15/h1-11,16H,12H2,(H,23,27)(H,28,29)/t16-/m1/s1
InChIKeyQAUXDYLAKNSRJP-MRXNPFEDSA-N
MW384.40 g/mol
LogP3.59
Rot. Bonds3

About 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid

4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid (PubChem CID 136676705) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid
PubChem CID136676705
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid
SMILESO=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3nn(-c4ccccc4)nc23)N1
InChIInChI=1S/C22H16N4O3/c27-19-12-16(13-6-8-14(9-7-13)22(28)29)20-17(23-19)10-11-18-21(20)25-26(24-18)15-4-2-1-3-5-15/h1-11,16H,12H2,(H,23,27)(H,28,29)/t16-/m1/s1
InChIKeyQAUXDYLAKNSRJP-MRXNPFEDSA-N
XLogP3.59
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676667
(9R)-2-(3-chloro-4-methoxyphenyl)-9-(4-hydroxy-3-methoxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136699424
(9S)-2-(3-chloro-4-methoxyphenyl)-9-(3-hydroxyphenyl)-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676708
4-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136861074
4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136793653
4-[1-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135652759
4-[(4R)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135902370
4-[(4R)-1-(1,3-benzoxazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136793735
6-benzoyl-4-phenyl-3,4-dihydro-1H-quinolin-2-one;ethane
CID 91498028

Frequently Asked Questions

What is the IUPAC name of 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid?
The IUPAC name of 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid (CID 136676705) is 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid.
What is the SMILES notation for 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid?
The canonical SMILES for 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid is O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3nn(-c4ccccc4)nc23)N1.
What is the InChIKey of 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid?
The InChIKey is QAUXDYLAKNSRJP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-19-12-16(13-6-8-14(9-7-13)22(28)29)20-17(23-19)10-11-18-21(20)25-26(24-18)15-4-2-1-3-5-15/h1-11,16H,12H2,(H,23,27)(H,28,29)/t16-/m1/s1.
What are the key properties of 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid?
4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid has a molecular weight of 384.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9R)-7-oxo-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-9-yl]benzoic acid is sourced from PubChem (CID 136676705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).