(4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one

C14H17NO — CID 706828

IUPAC(4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one
SMILESC[C@]12CCCC[C@H]1c1ccccc1C(=O)N2
InChIInChI=1S/C14H17NO/c1-14-9-5-4-8-12(14)10-6-2-3-7-11(10)13(16)15-14/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,15,16)/t12-,14-/m0/s1
InChIKeyOILHGVNUGYSDRQ-JSGCOSHPSA-N
MW215.30 g/mol
LogP2.85
Rot. Bonds

About (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one

(4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one (PubChem CID 706828) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one.

Molecular Properties

Compound Name(4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one
PubChem CID706828
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one
SMILESC[C@]12CCCC[C@H]1c1ccccc1C(=O)N2
InChIInChI=1S/C14H17NO/c1-14-9-5-4-8-12(14)10-6-2-3-7-11(10)13(16)15-14/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,15,16)/t12-,14-/m0/s1
InChIKeyOILHGVNUGYSDRQ-JSGCOSHPSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4aR,12cR)-4a-methyl-1,2,3,4,5,12c-hexahydrobenzo[k]phenanthridin-6-one
CID 706826
2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate
CID 6926116
1-oxospiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 155935307
3-cyclopentyl-2,3-dihydroisoindol-1-one
CID 84733844
8b-methyl-2,3,4,4a-tetrahydro-1H-biphenylene
CID 54289417
1-cyclopentyl-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
CID 82937150
3-(cyclopentylmethyl)-2,3-dihydroisoindol-1-one
CID 171099763
3,3-dimethyl-4,5-dihydro-2H-2-benzazepin-1-one
CID 22903646
3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111
(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 100872960
2-[(1R)-2,2-dimethylcyclohexyl]aniline
CID 125449181
2-[(1S)-2,2-dimethylcyclohexyl]aniline
CID 125449178

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one?
The IUPAC name of (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one (CID 706828) is (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one.
What is the SMILES notation for (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one?
The canonical SMILES for (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one is C[C@]12CCCC[C@H]1c1ccccc1C(=O)N2.
What is the InChIKey of (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one?
The InChIKey is OILHGVNUGYSDRQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H17NO/c1-14-9-5-4-8-12(14)10-6-2-3-7-11(10)13(16)15-14/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,15,16)/t12-,14-/m0/s1.
What are the key properties of (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one?
(4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one has a molecular weight of 215.30 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one is sourced from PubChem (CID 706828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).