(9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one

C24H17N5O2 — CID 136676667

IUPAC(9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
SMILESO=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(ccc3nn(-c4ccccc4)nc23)N1
InChIInChI=1S/C24H17N5O2/c30-21-13-16(17-12-14-6-4-5-9-18(14)26-24(17)31)22-19(25-21)10-11-20-23(22)28-29(27-20)15-7-2-1-3-8-15/h1-12,16H,13H2,(H,25,30)(H,26,31)/t16-/m1/s1
InChIKeyMHJUBRHIOGNFCR-MRXNPFEDSA-N
MW407.43 g/mol
LogP3.74
Rot. Bonds2

About (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one

(9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one (PubChem CID 136676667) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one.

Molecular Properties

Compound Name(9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
PubChem CID136676667
Molecular FormulaC24H17N5O2
Molecular Weight407.43 g/mol
Exact Mass407.14
IUPAC Name(9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
SMILESO=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(ccc3nn(-c4ccccc4)nc23)N1
InChIInChI=1S/C24H17N5O2/c30-21-13-16(17-12-14-6-4-5-9-18(14)26-24(17)31)22-19(25-21)10-11-20-23(22)28-29(27-20)15-7-2-1-3-8-15/h1-12,16H,13H2,(H,25,30)(H,26,31)/t16-/m1/s1
InChIKeyMHJUBRHIOGNFCR-MRXNPFEDSA-N
XLogP3.74
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
The IUPAC name of (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one (CID 136676667) is (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one.
What is the SMILES notation for (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
The canonical SMILES for (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one is O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(ccc3nn(-c4ccccc4)nc23)N1.
What is the InChIKey of (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
The InChIKey is MHJUBRHIOGNFCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H17N5O2/c30-21-13-16(17-12-14-6-4-5-9-18(14)26-24(17)31)22-19(25-21)10-11-20-23(22)28-29(27-20)15-7-2-1-3-8-15/h1-12,16H,13H2,(H,25,30)(H,26,31)/t16-/m1/s1.
What are the key properties of (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one?
(9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one has a molecular weight of 407.43 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(2-oxo-1H-quinolin-3-yl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one is sourced from PubChem (CID 136676667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).