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

C23H22ClFN2O2 — CID 175751761

IUPAC1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride
SMILESCOc1cc(C)c2[nH]c(=O)c3c(F)cccc3c2c1-c1ccc([C@@H](C)N)cc1.Cl
InChIInChI=1S/C23H21FN2O2.ClH/c1-12-11-18(28-3)19(15-9-7-14(8-10-15)13(2)25)21-16-5-4-6-17(24)20(16)23(27)26-22(12)21;/h4-11,13H,25H2,1-3H3,(H,26,27);1H/t13-;/m1./s1
InChIKeyXTZREMREZXXOHF-BTQNPOSSSA-N
MW412.89 g/mol
LogP5.25
Rot. Bonds3

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

1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride (PubChem CID 175751761) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride
PubChem CID175751761
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride
SMILESCOc1cc(C)c2[nH]c(=O)c3c(F)cccc3c2c1-c1ccc([C@@H](C)N)cc1.Cl
InChIInChI=1S/C23H21FN2O2.ClH/c1-12-11-18(28-3)19(15-9-7-14(8-10-15)13(2)25)21-16-5-4-6-17(24)20(16)23(27)26-22(12)21;/h4-11,13H,25H2,1-3H3,(H,26,27);1H/t13-;/m1./s1
InChIKeyXTZREMREZXXOHF-BTQNPOSSSA-N
XLogP5.25
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.25
H-Bond Donors ≤ 52
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-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride (CID 175751761) is 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride is COc1cc(C)c2[nH]c(=O)c3c(F)cccc3c2c1-c1ccc([C@@H](C)N)cc1.Cl.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride?
The InChIKey is XTZREMREZXXOHF-BTQNPOSSSA-N. The full InChI is InChI=1S/C23H21FN2O2.ClH/c1-12-11-18(28-3)19(15-9-7-14(8-10-15)13(2)25)21-16-5-4-6-17(24)20(16)23(27)26-22(12)21;/h4-11,13H,25H2,1-3H3,(H,26,27);1H/t13-;/m1./s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride?
1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride has a molecular weight of 412.89 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 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-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride is sourced from PubChem (CID 175751761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).