1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C21H19Cl2N3O — CID 42741062

IUPAC1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCn2cccc2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O/c22-17-10-9-15(14-18(17)23)20-19-8-4-11-25(19)12-5-13-26(20)21(27)24-16-6-2-1-3-7-16/h1-4,6-11,14,20H,5,12-13H2,(H,24,27)
InChIKeyUHNCDLJUCYEUPX-UHFFFAOYSA-N
MW400.31 g/mol
LogP5.82
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 42741062) has the molecular formula C21H19Cl2N3O and a molecular weight of 400.31 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID42741062
Molecular FormulaC21H19Cl2N3O
Molecular Weight400.31 g/mol
Exact Mass399.09
IUPAC Name1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCn2cccc2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O/c22-17-10-9-15(14-18(17)23)20-19-8-4-11-25(19)12-5-13-26(20)21(27)24-16-6-2-1-3-7-16/h1-4,6-11,14,20H,5,12-13H2,(H,24,27)
InChIKeyUHNCDLJUCYEUPX-UHFFFAOYSA-N
XLogP5.82
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-(3,4-dichlorophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387321
(1R)-N-(3,4-dichlorophenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 8670304
(1R)-N,1-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589543
(1R)-N-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 42546563
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 4568072
1-(4-methoxyphenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810890
N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741057
N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 3917581
N-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16813031
N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 3258959
N-(3,4-dichlorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 17486899
1-(2,4-dichlorophenyl)-N-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994483

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 42741062) is 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is O=C(Nc1ccccc1)N1CCCn2cccc2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is UHNCDLJUCYEUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O/c22-17-10-9-15(14-18(17)23)20-19-8-4-11-25(19)12-5-13-26(20)21(27)24-16-6-2-1-3-7-16/h1-4,6-11,14,20H,5,12-13H2,(H,24,27).
What are the key properties of 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 400.31 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 42741062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).