9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one

C27H26Cl2N2O2 — CID 12509593

About 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one

9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one (PubChem CID 12509593) has the molecular formula C27H26Cl2N2O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one.

Molecular Properties

• Compound Name: 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
• PubChem CID: 12509593
• Molecular Formula: C27H26Cl2N2O2
• Molecular Weight: 481.42 g/mol
• Exact Mass: 480.14
• IUPAC Name: 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
• SMILES: O=C1C(Oc2ccccc2)C2(c3ccc(N(CCCl)CCCl)cc3)c3ccccc3CCN12
• InChI: InChI=1S/C27H26Cl2N2O2/c28-15-18-30(19-16-29)22-12-10-21(11-13-22)27-24-9-5-4-6-20(24)14-17-31(27)26(32)25(27)33-23-7-2-1-3-8-23/h1-13,25H,14-19H2
• InChIKey: AMFOPUOOURHHIM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?

The IUPAC name of 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one (CID 12509593) is 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one.

What is the SMILES notation for 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?

The canonical SMILES for 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one is O=C1C(Oc2ccccc2)C2(c3ccc(N(CCCl)CCCl)cc3)c3ccccc3CCN12.

What is the InChIKey of 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?

The InChIKey is AMFOPUOOURHHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O2/c28-15-18-30(19-16-29)22-12-10-21(11-13-22)27-24-9-5-4-6-20(24)14-17-31(27)26(32)25(27)33-23-7-2-1-3-8-23/h1-13,25H,14-19H2.

What are the key properties of 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?

9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one has a molecular weight of 481.42 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9b-[4-[bis(2-chloroethyl)amino]phenyl]-1-phenoxy-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one is sourced from PubChem (CID 12509593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).