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

C21H17ClN2O3 — CID 155547625

IUPAC1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one
SMILESC[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1
InChIInChI=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
InChIKeyTXQYJUPBFIMEFE-SNVBAGLBSA-N
MW380.83 g/mol
LogP4.43
Rot. Bonds2

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 Name1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one
PubChem CID155547625
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one
SMILESC[C@@H](N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1
InChIInChI=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
InChIKeyTXQYJUPBFIMEFE-SNVBAGLBSA-N
XLogP4.43
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-2,7-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).