N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C22H23N3O — CID 50790142

IUPACN-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2C1C
InChIInChI=1S/C22H23N3O/c1-3-17-9-4-6-11-19(17)23-22(26)25-15-18-10-5-7-12-21(18)24-14-8-13-20(24)16(25)2/h4-14,16H,3,15H2,1-2H3,(H,23,26)
InChIKeyUBRINFDEGJRNJZ-UHFFFAOYSA-N
MW345.45 g/mol
LogP5.15
Rot. Bonds2

About N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790142) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID50790142
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC NameN-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2C1C
InChIInChI=1S/C22H23N3O/c1-3-17-9-4-6-11-19(17)23-22(26)25-15-18-10-5-7-12-21(18)24-14-8-13-20(24)16(25)2/h4-14,16H,3,15H2,1-2H3,(H,23,26)
InChIKeyUBRINFDEGJRNJZ-UHFFFAOYSA-N
XLogP5.15
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790142) is N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCc1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2C1C.
What is the InChIKey of N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is UBRINFDEGJRNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-3-17-9-4-6-11-19(17)23-22(26)25-15-18-10-5-7-12-21(18)24-14-8-13-20(24)16(25)2/h4-14,16H,3,15H2,1-2H3,(H,23,26).
What are the key properties of N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).