(10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one

C14H19NO — CID 57123747

IUPAC(10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one
SMILESCC1CC[C@@H]2C(=N1)CCC1C(=O)CC=CC12
InChIInChI=1S/C14H19NO/c1-9-5-6-11-10-3-2-4-14(16)12(10)7-8-13(11)15-9/h2-3,9-12H,4-8H2,1H3/t9?,10?,11-,12?/m0/s1
InChIKeyZWIGRUQORUYAPN-FYJQFVIDSA-N
MW217.31 g/mol
LogP2.78
Rot. Bonds

About (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one

(10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one (PubChem CID 57123747) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one.

Molecular Properties

Compound Name(10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one
PubChem CID57123747
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one
SMILESCC1CC[C@@H]2C(=N1)CCC1C(=O)CC=CC12
InChIInChI=1S/C14H19NO/c1-9-5-6-11-10-3-2-4-14(16)12(10)7-8-13(11)15-9/h2-3,9-12H,4-8H2,1H3/t9?,10?,11-,12?/m0/s1
InChIKeyZWIGRUQORUYAPN-FYJQFVIDSA-N
XLogP2.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one?
The IUPAC name of (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one (CID 57123747) is (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one.
What is the SMILES notation for (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one?
The canonical SMILES for (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one is CC1CC[C@@H]2C(=N1)CCC1C(=O)CC=CC12.
What is the InChIKey of (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one?
The InChIKey is ZWIGRUQORUYAPN-FYJQFVIDSA-N. The full InChI is InChI=1S/C14H19NO/c1-9-5-6-11-10-3-2-4-14(16)12(10)7-8-13(11)15-9/h2-3,9-12H,4-8H2,1H3/t9?,10?,11-,12?/m0/s1.
What are the key properties of (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one?
(10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one has a molecular weight of 217.31 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-3-methyl-2,3,5,6,6a,8,10a,10b-octahydro-1H-benzo[f]quinolin-7-one is sourced from PubChem (CID 57123747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).