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

C24H23ClN2O3 — CID 155555945

IUPAC4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one
SMILESC[C@@H](CN(C)C)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1
InChIInChI=1S/C24H23ClN2O3/c1-13(12-27(2)3)14-7-9-15(10-8-14)20-19(29)11-17(25)23-22(20)16-5-4-6-18(28)21(16)24(30)26-23/h4-11,13,28-29H,12H2,1-3H3,(H,26,30)/t13-/m0/s1
InChIKeyHGRYGMNBFXHNQD-ZDUSSCGKSA-N
MW422.91 g/mol
LogP5.08
Rot. Bonds4

About 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one

4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one (PubChem CID 155555945) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one.

Molecular Properties

Compound Name4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one
PubChem CID155555945
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one
SMILESC[C@@H](CN(C)C)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1
InChIInChI=1S/C24H23ClN2O3/c1-13(12-27(2)3)14-7-9-15(10-8-14)20-19(29)11-17(25)23-22(20)16-5-4-6-18(28)21(16)24(30)26-23/h4-11,13,28-29H,12H2,1-3H3,(H,26,30)/t13-/m0/s1
InChIKeyHGRYGMNBFXHNQD-ZDUSSCGKSA-N
XLogP5.08
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.08
H-Bond Donors ≤ 53
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 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one?
The IUPAC name of 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one (CID 155555945) is 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one.
What is the SMILES notation for 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one?
The canonical SMILES for 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one is C[C@@H](CN(C)C)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1.
What is the InChIKey of 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one?
The InChIKey is HGRYGMNBFXHNQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-13(12-27(2)3)14-7-9-15(10-8-14)20-19(29)11-17(25)23-22(20)16-5-4-6-18(28)21(16)24(30)26-23/h4-11,13,28-29H,12H2,1-3H3,(H,26,30)/t13-/m0/s1.
What are the key properties of 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one?
4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one has a molecular weight of 422.91 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one is sourced from PubChem (CID 155555945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).