1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one

C₂₁H₁₇ClN₂O₃ — CID 155547625

About 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one

1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one (PubChem CID 155547625) has the molecular formula C₂₁H₁₇ClN₂O₃ and a molecular weight of 380.83 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one.

Molecular Properties

• Compound Name: 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one
• PubChem CID: 155547625
• Molecular Formula: C₂₁H₁₇ClN₂O₃
• Molecular Weight: 380.83 g/mol
• Exact Mass: 380.09
• IUPAC Name: 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one
• SMILES: C[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1
• InChI: InChI=1S/C21H17ClN2O3/c1-10(23)11-5-7-12(8-6-11)17-16(26)9-14(22)20-19(17)13-3-2-4-15(25)18(13)21(27)24-20/h2-10,25-26H,23H2,1H3,(H,24,27)/t10-/m1/s1
• InChIKey: TXQYJUPBFIMEFE-SNVBAGLBSA-N
• XLogP: 4.43
• TPSA: 99.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.83
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one?

The IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one (CID 155547625) is 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one.

What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one?

The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one is C[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1.

What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one?

The InChIKey is TXQYJUPBFIMEFE-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-10(23)11-5-7-12(8-6-11)17-16(26)9-14(22)20-19(17)13-3-2-4-15(25)18(13)21(27)24-20/h2-10,25-26H,23H2,1H3,(H,24,27)/t10-/m1/s1.

What are the key properties of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one?

1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one has a molecular weight of 380.83 g/mol, XLogP of 4.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one is sourced from PubChem (CID 155547625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155547625 — identifiers, structure, computed properties (public domain)

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