3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide

C22H25N3O2 — CID 126782360

IUPAC3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C(=O)N2CC3CCCN3Cc3ccccc32)c1
InChIInChI=1S/C22H25N3O2/c1-23(2)21(26)16-8-5-9-17(13-16)22(27)25-15-19-10-6-12-24(19)14-18-7-3-4-11-20(18)25/h3-5,7-9,11,13,19H,6,10,12,14-15H2,1-2H3
InChIKeyXMMPWWGXCNTYTK-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.01
Rot. Bonds2

About 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide

3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide (PubChem CID 126782360) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
PubChem CID126782360
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C(=O)N2CC3CCCN3Cc3ccccc32)c1
InChIInChI=1S/C22H25N3O2/c1-23(2)21(26)16-8-5-9-17(13-16)22(27)25-15-19-10-6-12-24(19)14-18-7-3-4-11-20(18)25/h3-5,7-9,11,13,19H,6,10,12,14-15H2,1-2H3
InChIKeyXMMPWWGXCNTYTK-UHFFFAOYSA-N
XLogP3.01
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide?
The IUPAC name of 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide (CID 126782360) is 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide.
What is the SMILES notation for 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide?
The canonical SMILES for 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(C(=O)N2CC3CCCN3Cc3ccccc32)c1.
What is the InChIKey of 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide?
The InChIKey is XMMPWWGXCNTYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-23(2)21(26)16-8-5-9-17(13-16)22(27)25-15-19-10-6-12-24(19)14-18-7-3-4-11-20(18)25/h3-5,7-9,11,13,19H,6,10,12,14-15H2,1-2H3.
What are the key properties of 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide?
3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide has a molecular weight of 363.46 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide is sourced from PubChem (CID 126782360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).