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

C22H21Cl2N3O — CID 3917581

IUPACN-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCc1cccc(C2c3cccn3CCCN2C(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H21Cl2N3O/c1-15-5-2-6-16(13-15)21-20-7-3-10-26(20)11-4-12-27(21)22(28)25-19-9-8-17(23)14-18(19)24/h2-3,5-10,13-14,21H,4,11-12H2,1H3,(H,25,28)
InChIKeyUGLHTDOCQIJQHQ-UHFFFAOYSA-N
MW414.34 g/mol
LogP6.13
Rot. Bonds2

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

N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 3917581) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID3917581
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC NameN-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCc1cccc(C2c3cccn3CCCN2C(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C22H21Cl2N3O/c1-15-5-2-6-16(13-15)21-20-7-3-10-26(20)11-4-12-27(21)22(28)25-19-9-8-17(23)14-18(19)24/h2-3,5-10,13-14,21H,4,11-12H2,1H3,(H,25,28)
InChIKeyUGLHTDOCQIJQHQ-UHFFFAOYSA-N
XLogP6.13
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-dichlorophenyl)-1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742151
N-(2,4-dichlorophenyl)-1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742144
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 4568072
(4S)-N-(2-chloro-4-methylphenyl)-4-(3-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748564
1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741062
N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337227
[(1S)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-methylphenyl)methanone
CID 93115137
(1R)-N-(5-chloro-2-methylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92711934
N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337236
N-(3-methylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810939
(2R)-N-(2,4-dichlorophenyl)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025765
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013090

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 3917581) is N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is Cc1cccc(C2c3cccn3CCCN2C(=O)Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is UGLHTDOCQIJQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c1-15-5-2-6-16(13-15)21-20-7-3-10-26(20)11-4-12-27(21)22(28)25-19-9-8-17(23)14-18(19)24/h2-3,5-10,13-14,21H,4,11-12H2,1H3,(H,25,28).
What are the key properties of N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 414.34 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 3917581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).