1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol

C24H24BrCl2N3O — CID 174187019

IUPAC1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
SMILESCC(O)CN1CCN(C)c2cc(-c3nccc(-c4cccc(Br)c4Cl)c3Cl)ccc2C1
InChIInChI=1S/C24H24BrCl2N3O/c1-15(31)13-30-11-10-29(2)21-12-16(6-7-17(21)14-30)24-23(27)19(8-9-28-24)18-4-3-5-20(25)22(18)26/h3-9,12,15,31H,10-11,13-14H2,1-2H3
InChIKeyUQJCRQJZIZAMKE-UHFFFAOYSA-N
MW521.29 g/mol
LogP6.12
Rot. Bonds4

About 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol

1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol (PubChem CID 174187019) has the molecular formula C24H24BrCl2N3O and a molecular weight of 521.29 g/mol. Its IUPAC name is 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
PubChem CID174187019
Molecular FormulaC24H24BrCl2N3O
Molecular Weight521.29 g/mol
Exact Mass519.05
IUPAC Name1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
SMILESCC(O)CN1CCN(C)c2cc(-c3nccc(-c4cccc(Br)c4Cl)c3Cl)ccc2C1
InChIInChI=1S/C24H24BrCl2N3O/c1-15(31)13-30-11-10-29(2)21-12-16(6-7-17(21)14-30)24-23(27)19(8-9-28-24)18-4-3-5-20(25)22(18)26/h3-9,12,15,31H,10-11,13-14H2,1-2H3
InChIKeyUQJCRQJZIZAMKE-UHFFFAOYSA-N
XLogP6.12
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.29
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The IUPAC name of 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol (CID 174187019) is 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol.
What is the SMILES notation for 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The canonical SMILES for 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol is CC(O)CN1CCN(C)c2cc(-c3nccc(-c4cccc(Br)c4Cl)c3Cl)ccc2C1.
What is the InChIKey of 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The InChIKey is UQJCRQJZIZAMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrCl2N3O/c1-15(31)13-30-11-10-29(2)21-12-16(6-7-17(21)14-30)24-23(27)19(8-9-28-24)18-4-3-5-20(25)22(18)26/h3-9,12,15,31H,10-11,13-14H2,1-2H3.
What are the key properties of 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol has a molecular weight of 521.29 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4-(3-bromo-2-chlorophenyl)-3-chloro-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol is sourced from PubChem (CID 174187019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).