(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

C24H19NO3 — CID 1039853

IUPAC(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccc3ccccc3c12
InChIInChI=1S/C24H19NO3/c26-19-7-3-6-17-22-16-5-2-1-4-14(16)8-10-18(22)25-24(23(17)19)15-9-11-20-21(12-15)28-13-27-20/h1-2,4-5,8-12,24-25H,3,6-7,13H2/t24-/m1/s1
InChIKeyKXLPRLARGJJIRQ-XMMPIXPASA-N
MW369.42 g/mol
LogP5.24
Rot. Bonds1

About (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 1039853) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID1039853
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Name(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccc3ccccc3c12
InChIInChI=1S/C24H19NO3/c26-19-7-3-6-17-22-16-5-2-1-4-14(16)8-10-18(22)25-24(23(17)19)15-9-11-20-21(12-15)28-13-27-20/h1-2,4-5,8-12,24-25H,3,6-7,13H2/t24-/m1/s1
InChIKeyKXLPRLARGJJIRQ-XMMPIXPASA-N
XLogP5.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one with MolForge

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Related Compounds

(5R)-5-(4-fluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6543509
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
CID 3580186
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1105732
(5R)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352880
(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352878
5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 4219274
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849041
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
CID 2945423
N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide
CID 51389854
(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1044285
5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849301
8-(4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2833824

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 1039853) is (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)Nc1ccc3ccccc3c12.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is KXLPRLARGJJIRQ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19NO3/c26-19-7-3-6-17-22-16-5-2-1-4-14(16)8-10-18(22)25-24(23(17)19)15-9-11-20-21(12-15)28-13-27-20/h1-2,4-5,8-12,24-25H,3,6-7,13H2/t24-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 369.42 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 1039853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).