N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C22H22ClN3O — CID 46336892

IUPACN-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCC1c2cccn2-c2ccccc2CN1C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H22ClN3O/c1-3-19-21-12-7-13-25(21)20-11-5-4-8-16(20)14-26(19)22(27)24-18-10-6-9-17(23)15(18)2/h4-13,19H,3,14H2,1-2H3,(H,24,27)
InChIKeyGMHMRXBDENRPGO-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.94
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46336892) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46336892
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC NameN-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCC1c2cccn2-c2ccccc2CN1C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H22ClN3O/c1-3-19-21-12-7-13-25(21)20-11-5-4-8-16(20)14-26(19)22(27)24-18-10-6-9-17(23)15(18)2/h4-13,19H,3,14H2,1-2H3,(H,24,27)
InChIKeyGMHMRXBDENRPGO-UHFFFAOYSA-N
XLogP5.94
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46336892) is N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCC1c2cccn2-c2ccccc2CN1C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is GMHMRXBDENRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-3-19-21-12-7-13-25(21)20-11-5-4-8-16(20)14-26(19)22(27)24-18-10-6-9-17(23)15(18)2/h4-13,19H,3,14H2,1-2H3,(H,24,27).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46336892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).