1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine

C22H22ClN5O2 — CID 21487139

IUPAC1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
SMILESCc1nc2n(c1CN(C)C)-c1cc([N+](=O)[O-])ccc1C(c1ccccc1Cl)=NC2C
InChIInChI=1S/C22H22ClN5O2/c1-13-20(12-26(3)4)27-19-11-15(28(29)30)9-10-17(19)21(24-14(2)22(27)25-13)16-7-5-6-8-18(16)23/h5-11,14H,12H2,1-4H3
InChIKeyBGDJPQVXQVIRDN-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.72
Rot. Bonds4

About 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine

1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine (PubChem CID 21487139) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
PubChem CID21487139
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
SMILESCc1nc2n(c1CN(C)C)-c1cc([N+](=O)[O-])ccc1C(c1ccccc1Cl)=NC2C
InChIInChI=1S/C22H22ClN5O2/c1-13-20(12-26(3)4)27-19-11-15(28(29)30)9-10-17(19)21(24-14(2)22(27)25-13)16-7-5-6-8-18(16)23/h5-11,14H,12H2,1-4H3
InChIKeyBGDJPQVXQVIRDN-UHFFFAOYSA-N
XLogP4.72
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine (CID 21487139) is 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine is Cc1nc2n(c1CN(C)C)-c1cc([N+](=O)[O-])ccc1C(c1ccccc1Cl)=NC2C.
What is the InChIKey of 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is BGDJPQVXQVIRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-13-20(12-26(3)4)27-19-11-15(28(29)30)9-10-17(19)21(24-14(2)22(27)25-13)16-7-5-6-8-18(16)23/h5-11,14H,12H2,1-4H3.
What are the key properties of 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine?
1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 423.90 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chlorophenyl)-2,4-dimethyl-9-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 21487139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).