ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate

C24H24ClN3O3 — CID 42741054

IUPACethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCCn3cccc3C2c2ccccc2Cl)cc1
InChIInChI=1S/C24H24ClN3O3/c1-2-31-23(29)17-10-12-18(13-11-17)26-24(30)28-16-6-15-27-14-5-9-21(27)22(28)19-7-3-4-8-20(19)25/h3-5,7-14,22H,2,6,15-16H2,1H3,(H,26,30)
InChIKeyUPPSUUWKMXGRLH-UHFFFAOYSA-N
MW437.93 g/mol
LogP5.35
Rot. Bonds4

About ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate

ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate (PubChem CID 42741054) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate
PubChem CID42741054
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Nameethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCCn3cccc3C2c2ccccc2Cl)cc1
InChIInChI=1S/C24H24ClN3O3/c1-2-31-23(29)17-10-12-18(13-11-17)26-24(30)28-16-6-15-27-14-5-9-21(27)22(28)19-7-3-4-8-20(19)25/h3-5,7-14,22H,2,6,15-16H2,1H3,(H,26,30)
InChIKeyUPPSUUWKMXGRLH-UHFFFAOYSA-N
XLogP5.35
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate
CID 42742149
ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92770835
N-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741057
(1R)-1-(2-methylphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92949505
1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741062
(1R)-N-(4-ethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387337
1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810886
N-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 3425391
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
(1R)-N-(4-ethoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589895
(1R)-N-(3,4-dimethylphenyl)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387439
N-(2-ethylphenyl)-1-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 5076288

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate (CID 42741054) is ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCCn3cccc3C2c2ccccc2Cl)cc1.
What is the InChIKey of ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate?
The InChIKey is UPPSUUWKMXGRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-2-31-23(29)17-10-12-18(13-11-17)26-24(30)28-16-6-15-27-14-5-9-21(27)22(28)19-7-3-4-8-20(19)25/h3-5,7-14,22H,2,6,15-16H2,1H3,(H,26,30).
What are the key properties of ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate?
ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate has a molecular weight of 437.93 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 42741054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).