(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

C24H21NO — CID 1352878

IUPAC(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCc1ccccc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2
InChIInChI=1S/C24H21NO/c1-15-7-2-4-9-17(15)24-23-19(11-6-12-21(23)26)22-18-10-5-3-8-16(18)13-14-20(22)25-24/h2-5,7-10,13-14,24-25H,6,11-12H2,1H3/t24-/m0/s1
InChIKeyDTYKURDTIRYETR-DEOSSOPVSA-N
MW339.44 g/mol
LogP5.82
Rot. Bonds1

About (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 1352878) has the molecular formula C24H21NO and a molecular weight of 339.44 g/mol. Its IUPAC name is (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID1352878
Molecular FormulaC24H21NO
Molecular Weight339.44 g/mol
Exact Mass339.16
IUPAC Name(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCc1ccccc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2
InChIInChI=1S/C24H21NO/c1-15-7-2-4-9-17(15)24-23-19(11-6-12-21(23)26)22-18-10-5-3-8-16(18)13-14-20(22)25-24/h2-5,7-10,13-14,24-25H,6,11-12H2,1H3/t24-/m0/s1
InChIKeyDTYKURDTIRYETR-DEOSSOPVSA-N
XLogP5.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352880
5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 4219274
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
(5R)-5-(4-fluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6543509
5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849301
(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1039853
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1105732
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] acetate
CID 3580186
(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1044285
8-(2-iodophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2946722
8-(2-fluorophenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 619380

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 1352878) is (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is Cc1ccccc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2.
What is the InChIKey of (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is DTYKURDTIRYETR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21NO/c1-15-7-2-4-9-17(15)24-23-19(11-6-12-21(23)26)22-18-10-5-3-8-16(18)13-14-20(22)25-24/h2-5,7-10,13-14,24-25H,6,11-12H2,1H3/t24-/m0/s1.
What are the key properties of (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 339.44 g/mol, XLogP of 5.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 1352878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).