6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C30H27ClN4OS — CID 78408709

IUPAC6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1NC2CCC(Cl)CC2C(c2ccccc2)C1Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C30H27ClN4OS/c31-22-16-17-24-23(18-22)25(19-10-4-1-5-11-19)28(29(36)32-24)37-30-33-26(20-12-6-2-7-13-20)27(34-35-30)21-14-8-3-9-15-21/h1-15,22-25,28H,16-18H2,(H,32,36)
InChIKeyNDEFYQXLWUUWMF-UHFFFAOYSA-N
MW527.09 g/mol
LogP6.36
Rot. Bonds5

About 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 78408709) has the molecular formula C30H27ClN4OS and a molecular weight of 527.09 g/mol. Its IUPAC name is 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID78408709
Molecular FormulaC30H27ClN4OS
Molecular Weight527.09 g/mol
Exact Mass526.16
IUPAC Name6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1NC2CCC(Cl)CC2C(c2ccccc2)C1Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C30H27ClN4OS/c31-22-16-17-24-23(18-22)25(19-10-4-1-5-11-19)28(29(36)32-24)37-30-33-26(20-12-6-2-7-13-20)27(34-35-30)21-14-8-3-9-15-21/h1-15,22-25,28H,16-18H2,(H,32,36)
InChIKeyNDEFYQXLWUUWMF-UHFFFAOYSA-N
XLogP6.36
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 78408709) is 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1NC2CCC(Cl)CC2C(c2ccccc2)C1Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is NDEFYQXLWUUWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4OS/c31-22-16-17-24-23(18-22)25(19-10-4-1-5-11-19)28(29(36)32-24)37-30-33-26(20-12-6-2-7-13-20)27(34-35-30)21-14-8-3-9-15-21/h1-15,22-25,28H,16-18H2,(H,32,36).
What are the key properties of 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 527.09 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 78408709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).