1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride

C24H26ClN3O3 — CID 175073152

IUPAC1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride
SMILESCC(C)C1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C(=O)N1.Cl
InChIInChI=1S/C24H25N3O3.ClH/c1-16(2)19-15-27(26-14-13-20(28)23(29)22(26)24(30)25-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-14,16,19,21,29H,15H2,1-2H3,(H,25,30);1H
InChIKeyKCPBITIXZOUWOD-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.47
Rot. Bonds4

About 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride

1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride (PubChem CID 175073152) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride.

Molecular Properties

Compound Name1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride
PubChem CID175073152
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride
SMILESCC(C)C1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C(=O)N1.Cl
InChIInChI=1S/C24H25N3O3.ClH/c1-16(2)19-15-27(26-14-13-20(28)23(29)22(26)24(30)25-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-14,16,19,21,29H,15H2,1-2H3,(H,25,30);1H
InChIKeyKCPBITIXZOUWOD-UHFFFAOYSA-N
XLogP3.47
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride?
The IUPAC name of 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride (CID 175073152) is 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride.
What is the SMILES notation for 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride?
The canonical SMILES for 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride is CC(C)C1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C(=O)N1.Cl.
What is the InChIKey of 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride?
The InChIKey is KCPBITIXZOUWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3.ClH/c1-16(2)19-15-27(26-14-13-20(28)23(29)22(26)24(30)25-19)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-14,16,19,21,29H,15H2,1-2H3,(H,25,30);1H.
What are the key properties of 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride?
1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride has a molecular weight of 439.94 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-6-hydroxy-3-propan-2-yl-3,4-dihydro-2H-pyrido[1,2-b][1,2,5]triazepine-5,7-dione;hydrochloride is sourced from PubChem (CID 175073152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).