6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one

C27H24ClN5O — CID 155557702

IUPAC6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1nnc2n1-c1ccc(-c3ccc4c(c3)CCC(=O)N4)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C27H24ClN5O/c1-16-31-32-26-12-10-24(29-21-7-5-20(28)6-8-21)22-15-18(3-11-25(22)33(16)26)17-2-9-23-19(14-17)4-13-27(34)30-23/h2-3,5-9,11,14-15,24,29H,4,10,12-13H2,1H3,(H,30,34)
InChIKeyOESVETKTOIREHE-UHFFFAOYSA-N
MW469.98 g/mol
LogP5.88
Rot. Bonds3

About 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one

6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 155557702) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID155557702
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC Name6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1nnc2n1-c1ccc(-c3ccc4c(c3)CCC(=O)N4)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C27H24ClN5O/c1-16-31-32-26-12-10-24(29-21-7-5-20(28)6-8-21)22-15-18(3-11-25(22)33(16)26)17-2-9-23-19(14-17)4-13-27(34)30-23/h2-3,5-9,11,14-15,24,29H,4,10,12-13H2,1H3,(H,30,34)
InChIKeyOESVETKTOIREHE-UHFFFAOYSA-N
XLogP5.88
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one (CID 155557702) is 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one is Cc1nnc2n1-c1ccc(-c3ccc4c(c3)CCC(=O)N4)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is OESVETKTOIREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-16-31-32-26-12-10-24(29-21-7-5-20(28)6-8-21)22-15-18(3-11-25(22)33(16)26)17-2-9-23-19(14-17)4-13-27(34)30-23/h2-3,5-9,11,14-15,24,29H,4,10,12-13H2,1H3,(H,30,34).
What are the key properties of 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 469.98 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 155557702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).