3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide

C12H15BrN2O — CID 67634331

IUPAC3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide
SMILESBr.O=C1NC2C=CC=CC2NC2C=CCC12
InChIInChI=1S/C12H14N2O.BrH/c15-12-8-4-3-7-9(8)13-10-5-1-2-6-11(10)14-12;/h1-3,5-11,13H,4H2,(H,14,15);1H
InChIKeyJJLQJANCZNTMPQ-UHFFFAOYSA-N
MW283.17 g/mol
LogP1.09
Rot. Bonds

About 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide

3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide (PubChem CID 67634331) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide.

Molecular Properties

Compound Name3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide
PubChem CID67634331
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide
SMILESBr.O=C1NC2C=CC=CC2NC2C=CCC12
InChIInChI=1S/C12H14N2O.BrH/c15-12-8-4-3-7-9(8)13-10-5-1-2-6-11(10)14-12;/h1-3,5-11,13H,4H2,(H,14,15);1H
InChIKeyJJLQJANCZNTMPQ-UHFFFAOYSA-N
XLogP1.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide with MolForge

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Related Compounds

1,5,6,6a,7,11a-Hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20301722
5,6a,9,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 20526885
1,5,6,6a,9,11a-Hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 66877326
3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 67634332
1,4,4a,5,6,6a,9,11a-Octahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 68727532
2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 70284363
2,14-Diazatetracyclo[13.4.0.02,7.08,13]nonadeca-5,9,11,16,18-pentaen-3-one
CID 90751590

Frequently Asked Questions

What is the IUPAC name of 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide?
The IUPAC name of 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide (CID 67634331) is 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide.
What is the SMILES notation for 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide?
The canonical SMILES for 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide is Br.O=C1NC2C=CC=CC2NC2C=CCC12.
What is the InChIKey of 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide?
The InChIKey is JJLQJANCZNTMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.BrH/c15-12-8-4-3-7-9(8)13-10-5-1-2-6-11(10)14-12;/h1-3,5-11,13H,4H2,(H,14,15);1H.
What are the key properties of 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide?
3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide has a molecular weight of 283.17 g/mol, XLogP of 1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5,5a,9a,10,10a-hexahydro-3H-cyclopenta[b][1,5]benzodiazepin-4-one;hydrobromide is sourced from PubChem (CID 67634331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).