4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one

C₂₃H₂₁ClN₂O₂ — CID 155513198

About 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one

4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one (PubChem CID 155513198) has the molecular formula C₂₃H₂₁ClN₂O₂ and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one.

Molecular Properties

• Compound Name: 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one
• PubChem CID: 155513198
• Molecular Formula: C₂₃H₂₁ClN₂O₂
• Molecular Weight: 392.89 g/mol
• Exact Mass: 392.13
• IUPAC Name: 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one
• SMILES: C[C@H](c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1)N(C)C
• InChI: InChI=1S/C23H21ClN2O2/c1-13(26(2)3)14-8-10-15(11-9-14)20-19(27)12-18(24)22-21(20)16-6-4-5-7-17(16)23(28)25-22/h4-13,27H,1-3H3,(H,25,28)/t13-/m1/s1
• InChIKey: QJNUHHSEZLOTIY-CYBMUJFWSA-N
• XLogP: 5.33
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.89
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one?

The IUPAC name of 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one (CID 155513198) is 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one.

What is the SMILES notation for 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one?

The canonical SMILES for 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one is C[C@H](c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1)N(C)C.

What is the InChIKey of 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one?

The InChIKey is QJNUHHSEZLOTIY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-13(26(2)3)14-8-10-15(11-9-14)20-19(27)12-18(24)22-21(20)16-6-4-5-7-17(16)23(28)25-22/h4-13,27H,1-3H3,(H,25,28)/t13-/m1/s1.

What are the key properties of 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one?

4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one has a molecular weight of 392.89 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one is sourced from PubChem (CID 155513198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155513198 — identifiers, structure, computed properties (public domain)

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