1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one

C22H19FN2O2 — CID 155536207

IUPAC1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc([C@@H](C)N)cc2)c2c1[nH]c(=O)c1c(F)cccc12
InChIInChI=1S/C22H19FN2O2/c1-11-10-17(26)18(14-8-6-13(7-9-14)12(2)24)20-15-4-3-5-16(23)19(15)22(27)25-21(11)20/h3-10,12,26H,24H2,1-2H3,(H,25,27)/t12-/m1/s1
InChIKeyJMLDLPXCQFSNOZ-GFCCVEGCSA-N
MW362.40 g/mol
LogP4.52
Rot. Bonds2

About 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one

1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one (PubChem CID 155536207) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one
PubChem CID155536207
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc([C@@H](C)N)cc2)c2c1[nH]c(=O)c1c(F)cccc12
InChIInChI=1S/C22H19FN2O2/c1-11-10-17(26)18(14-8-6-13(7-9-14)12(2)24)20-15-4-3-5-16(23)19(15)22(27)25-21(11)20/h3-10,12,26H,24H2,1-2H3,(H,25,27)/t12-/m1/s1
InChIKeyJMLDLPXCQFSNOZ-GFCCVEGCSA-N
XLogP4.52
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.52
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]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one (CID 155536207) is 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one is Cc1cc(O)c(-c2ccc([C@@H](C)N)cc2)c2c1[nH]c(=O)c1c(F)cccc12.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
The InChIKey is JMLDLPXCQFSNOZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-11-10-17(26)18(14-8-6-13(7-9-14)12(2)24)20-15-4-3-5-16(23)19(15)22(27)25-21(11)20/h3-10,12,26H,24H2,1-2H3,(H,25,27)/t12-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one?
1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one has a molecular weight of 362.40 g/mol, XLogP of 4.52, 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]-7-fluoro-2-hydroxy-4-methyl-5H-phenanthridin-6-one is sourced from PubChem (CID 155536207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).