N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C21H18Cl2FN3O — CID 42741057

IUPACN-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCCn2cccc2C1c1ccccc1Cl
InChIInChI=1S/C21H18Cl2FN3O/c22-16-6-2-1-5-15(16)20-19-7-3-10-26(19)11-4-12-27(20)21(28)25-14-8-9-18(24)17(23)13-14/h1-3,5-10,13,20H,4,11-12H2,(H,25,28)
InChIKeyRQQABLHDQGMIOL-UHFFFAOYSA-N
MW418.30 g/mol
LogP5.96
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 42741057) has the molecular formula C21H18Cl2FN3O and a molecular weight of 418.30 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID42741057
Molecular FormulaC21H18Cl2FN3O
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCCn2cccc2C1c1ccccc1Cl
InChIInChI=1S/C21H18Cl2FN3O/c22-16-6-2-1-5-15(16)20-19-7-3-10-26(19)11-4-12-27(20)21(28)25-14-8-9-18(24)17(23)13-14/h1-3,5-10,13,20H,4,11-12H2,(H,25,28)
InChIKeyRQQABLHDQGMIOL-UHFFFAOYSA-N
XLogP5.96
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dichlorophenyl)-N-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994483
ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate
CID 42741054
(1R)-N-(3,4-dimethylphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387439
1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741062
(1S)-N-(3,4-dichlorophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387321
1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810886
(1R)-N-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 42546516
(1R)-N,1-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589543
N-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 3425391
(1R)-1-(2-methylphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92949505
2-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61194799
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 4568072

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 42741057) is N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N1CCCn2cccc2C1c1ccccc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is RQQABLHDQGMIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O/c22-16-6-2-1-5-15(16)20-19-7-3-10-26(19)11-4-12-27(20)21(28)25-14-8-9-18(24)17(23)13-14/h1-3,5-10,13,20H,4,11-12H2,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 418.30 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 42741057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).