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

C21H18Cl2N2O2 — CID 175751730

IUPAC1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride
SMILESC[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1.Cl
InChIInChI=1S/C21H17ClN2O2.ClH/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);1H/t11-;/m1./s1
InChIKeyIJPJSJBBTBSLMY-RFVHGSKJSA-N
MW401.29 g/mol
LogP5.15
Rot. Bonds2

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

1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride (PubChem CID 175751730) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride
PubChem CID175751730
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride
SMILESC[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1.Cl
InChIInChI=1S/C21H17ClN2O2.ClH/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);1H/t11-;/m1./s1
InChIKeyIJPJSJBBTBSLMY-RFVHGSKJSA-N
XLogP5.15
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.15
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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Related Compounds

9-[4-(1-aminoethyl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689478
9-[4-[(1R)-1-aminoethyl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234948
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
CID 67448029
9-[4-[(1R)-1-aminoethyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234945
9-[4-(2-aminopropyl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689535
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67446610
9-[4-(2-aminopropan-2-yl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689544
6-chloro-9-[4-[1-(diethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450201
9-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448684
1-[4-[(1R)-1-aminoethyl]phenyl]-7-fluoro-2-methoxy-4-methyl-5H-phenanthridin-6-one;hydrochloride
CID 175751761
4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride
CID 175751706
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447133

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride (CID 175751730) is 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride is C[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1.Cl.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride?
The InChIKey is IJPJSJBBTBSLMY-RFVHGSKJSA-N. The full InChI is InChI=1S/C21H17ClN2O2.ClH/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);1H/t11-;/m1./s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride?
1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride has a molecular weight of 401.29 g/mol, XLogP of 5.15, 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;hydrochloride is sourced from PubChem (CID 175751730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).