7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid

C30H26BCl3N6O4 — CID 157342523

IUPAC7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid
SMILESCN1C(=O)CN=C(Cl)c2cc(Cl)ccc21.CN1C(=O)CN=C(c2cccnc2)c2cc(Cl)ccc21.OB(O)c1cccnc1
InChIInChI=1S/C15H12ClN3O.C10H8Cl2N2O.C5H6BNO2/c1-19-13-5-4-11(16)7-12(13)15(18-9-14(19)20)10-3-2-6-17-8-10;1-14-8-3-2-6(11)4-7(8)10(12)13-5-9(14)15;8-6(9)5-2-1-3-7-4-5/h2-8H,9H2,1H3;2-4H,5H2,1H3;1-4,8-9H
InChIKeyBGOITXNIEHIKGL-UHFFFAOYSA-N
MW651.75 g/mol
LogP3.61
Rot. Bonds2

About 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid

7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid (PubChem CID 157342523) has the molecular formula C30H26BCl3N6O4 and a molecular weight of 651.75 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid
PubChem CID157342523
Molecular FormulaC30H26BCl3N6O4
Molecular Weight651.75 g/mol
Exact Mass650.12
IUPAC Name7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid
SMILESCN1C(=O)CN=C(Cl)c2cc(Cl)ccc21.CN1C(=O)CN=C(c2cccnc2)c2cc(Cl)ccc21.OB(O)c1cccnc1
InChIInChI=1S/C15H12ClN3O.C10H8Cl2N2O.C5H6BNO2/c1-19-13-5-4-11(16)7-12(13)15(18-9-14(19)20)10-3-2-6-17-8-10;1-14-8-3-2-6(11)4-7(8)10(12)13-5-9(14)15;8-6(9)5-2-1-3-7-4-5/h2-8H,9H2,1H3;2-4H,5H2,1H3;1-4,8-9H
InChIKeyBGOITXNIEHIKGL-UHFFFAOYSA-N
XLogP3.61
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.75
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid 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 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid?
The IUPAC name of 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid (CID 157342523) is 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid.
What is the SMILES notation for 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid?
The canonical SMILES for 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid is CN1C(=O)CN=C(Cl)c2cc(Cl)ccc21.CN1C(=O)CN=C(c2cccnc2)c2cc(Cl)ccc21.OB(O)c1cccnc1.
What is the InChIKey of 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid?
The InChIKey is BGOITXNIEHIKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O.C10H8Cl2N2O.C5H6BNO2/c1-19-13-5-4-11(16)7-12(13)15(18-9-14(19)20)10-3-2-6-17-8-10;1-14-8-3-2-6(11)4-7(8)10(12)13-5-9(14)15;8-6(9)5-2-1-3-7-4-5/h2-8H,9H2,1H3;2-4H,5H2,1H3;1-4,8-9H.
What are the key properties of 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid?
7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid has a molecular weight of 651.75 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-methyl-3H-1,4-benzodiazepin-2-one;pyridin-3-ylboronic acid is sourced from PubChem (CID 157342523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).