8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one

C12H15ClN2O2 — CID 69370527

IUPAC8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
SMILESO=C1NCCc2ccc(OCCCCl)cc2N1
InChIInChI=1S/C12H15ClN2O2/c13-5-1-7-17-10-3-2-9-4-6-14-12(16)15-11(9)8-10/h2-3,8H,1,4-7H2,(H2,14,15,16)
InChIKeyWPVNYEJMFUDRKM-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.37
Rot. Bonds4

About 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one

8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one (PubChem CID 69370527) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
PubChem CID69370527
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
SMILESO=C1NCCc2ccc(OCCCCl)cc2N1
InChIInChI=1S/C12H15ClN2O2/c13-5-1-7-17-10-3-2-9-4-6-14-12(16)15-11(9)8-10/h2-3,8H,1,4-7H2,(H2,14,15,16)
InChIKeyWPVNYEJMFUDRKM-UHFFFAOYSA-N
XLogP2.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-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 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The IUPAC name of 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one (CID 69370527) is 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one is O=C1NCCc2ccc(OCCCCl)cc2N1.
What is the InChIKey of 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The InChIKey is WPVNYEJMFUDRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-5-1-7-17-10-3-2-9-4-6-14-12(16)15-11(9)8-10/h2-3,8H,1,4-7H2,(H2,14,15,16).
What are the key properties of 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one has a molecular weight of 254.72 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 69370527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).