1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine

C21H20Cl2N4 — CID 14357896

IUPAC1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
SMILESCc1nc2n(c1CN(C)C)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C21H20Cl2N4/c1-13-19(12-26(2)3)27-18-9-8-14(22)10-16(18)21(24-11-20(27)25-13)15-6-4-5-7-17(15)23/h4-10H,11-12H2,1-3H3
InChIKeyATQQJRTZMVFSFP-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.90
Rot. Bonds3

About 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine

1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine (PubChem CID 14357896) has the molecular formula C21H20Cl2N4 and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
PubChem CID14357896
Molecular FormulaC21H20Cl2N4
Molecular Weight399.33 g/mol
Exact Mass398.11
IUPAC Name1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
SMILESCc1nc2n(c1CN(C)C)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C21H20Cl2N4/c1-13-19(12-26(2)3)27-18-9-8-14(22)10-16(18)21(24-11-20(27)25-13)15-6-4-5-7-17(15)23/h4-10H,11-12H2,1-3H3
InChIKeyATQQJRTZMVFSFP-UHFFFAOYSA-N
XLogP4.90
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine (CID 14357896) is 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine is Cc1nc2n(c1CN(C)C)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is ATQQJRTZMVFSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4/c1-13-19(12-26(2)3)27-18-9-8-14(22)10-16(18)21(24-11-20(27)25-13)15-6-4-5-7-17(15)23/h4-10H,11-12H2,1-3H3.
What are the key properties of 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 399.33 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 14357896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).