1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one

C11H19ClN2O — CID 63150597

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one
SMILESO=C(CCCl)N1CCCN2CCCC2C1
InChIInChI=1S/C11H19ClN2O/c12-5-4-11(15)14-8-2-7-13-6-1-3-10(13)9-14/h10H,1-9H2
InChIKeyOMYJXTRVODDOBF-UHFFFAOYSA-N
MW230.74 g/mol
LogP1.31
Rot. Bonds2

About 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one (PubChem CID 63150597) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one
PubChem CID63150597
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one
SMILESO=C(CCCl)N1CCCN2CCCC2C1
InChIInChI=1S/C11H19ClN2O/c12-5-4-11(15)14-8-2-7-13-6-1-3-10(13)9-14/h10H,1-9H2
InChIKeyOMYJXTRVODDOBF-UHFFFAOYSA-N
XLogP1.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one (CID 63150597) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one is O=C(CCCl)N1CCCN2CCCC2C1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one?
The InChIKey is OMYJXTRVODDOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O/c12-5-4-11(15)14-8-2-7-13-6-1-3-10(13)9-14/h10H,1-9H2.
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one has a molecular weight of 230.74 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloropropan-1-one is sourced from PubChem (CID 63150597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).