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

C21H17ClN2O2 — CID 155514352

IUPAC1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one
SMILESC[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1
InChIInChI=1S/C21H17ClN2O2/c1-11(23)12-6-8-13(9-7-12)18-17(25)10-16(22)20-19(18)14-4-2-3-5-15(14)21(26)24-20/h2-11,25H,23H2,1H3,(H,24,26)/t11-/m1/s1
InChIKeyDZVIZOWGFWXHGP-LLVKDONJSA-N
MW364.83 g/mol
LogP4.73
Rot. Bonds2

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

1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one (PubChem CID 155514352) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one
PubChem CID155514352
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one
SMILESC[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1
InChIInChI=1S/C21H17ClN2O2/c1-11(23)12-6-8-13(9-7-12)18-17(25)10-16(22)20-19(18)14-4-2-3-5-15(14)21(26)24-20/h2-11,25H,23H2,1H3,(H,24,26)/t11-/m1/s1
InChIKeyDZVIZOWGFWXHGP-LLVKDONJSA-N
XLogP4.73
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one (CID 155514352) is 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one is C[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one?
The InChIKey is DZVIZOWGFWXHGP-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-11(23)12-6-8-13(9-7-12)18-17(25)10-16(22)20-19(18)14-4-2-3-5-15(14)21(26)24-20/h2-11,25H,23H2,1H3,(H,24,26)/t11-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one?
1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one has a molecular weight of 364.83 g/mol, XLogP of 4.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one is sourced from PubChem (CID 155514352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).