2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide

C25H21ClN4O5 — CID 17121734

IUPAC2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide
SMILESCOc1ccc(C2C(C)=Nc3ccccc3N=C2NC(=O)c2cccc([N+](=O)[O-])c2Cl)cc1OC
InChIInChI=1S/C25H21ClN4O5/c1-14-22(15-11-12-20(34-2)21(13-15)35-3)24(28-18-9-5-4-8-17(18)27-14)29-25(31)16-7-6-10-19(23(16)26)30(32)33/h4-13,22H,1-3H3,(H,28,29,31)
InChIKeyGTIJDBKBZFCYKO-UHFFFAOYSA-N
MW492.92 g/mol
LogP5.62
Rot. Bonds5

About 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide

2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide (PubChem CID 17121734) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide
PubChem CID17121734
Molecular FormulaC25H21ClN4O5
Molecular Weight492.92 g/mol
Exact Mass492.12
IUPAC Name2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide
SMILESCOc1ccc(C2C(C)=Nc3ccccc3N=C2NC(=O)c2cccc([N+](=O)[O-])c2Cl)cc1OC
InChIInChI=1S/C25H21ClN4O5/c1-14-22(15-11-12-20(34-2)21(13-15)35-3)24(28-18-9-5-4-8-17(18)27-14)29-25(31)16-7-6-10-19(23(16)26)30(32)33/h4-13,22H,1-3H3,(H,28,29,31)
InChIKeyGTIJDBKBZFCYKO-UHFFFAOYSA-N
XLogP5.62
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide (CID 17121734) is 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide is COc1ccc(C2C(C)=Nc3ccccc3N=C2NC(=O)c2cccc([N+](=O)[O-])c2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide?
The InChIKey is GTIJDBKBZFCYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c1-14-22(15-11-12-20(34-2)21(13-15)35-3)24(28-18-9-5-4-8-17(18)27-14)29-25(31)16-7-6-10-19(23(16)26)30(32)33/h4-13,22H,1-3H3,(H,28,29,31).
What are the key properties of 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide?
2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide has a molecular weight of 492.92 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 17121734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).