(10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one

C17H25NO — CID 57154259

IUPAC(10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCC(C)N1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C17H25NO/c1-11(2)18-12(3)7-8-14-13-5-4-6-17(19)15(13)9-10-16(14)18/h4-5,10-15H,6-9H2,1-3H3/t12?,13?,14-,15?/m0/s1
InChIKeySDOSFUGGLWYHIX-YFXXHVASSA-N
MW259.39 g/mol
LogP3.54
Rot. Bonds1

About (10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one

(10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (PubChem CID 57154259) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.

Molecular Properties

Compound Name(10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
PubChem CID57154259
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCC(C)N1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C17H25NO/c1-11(2)18-12(3)7-8-14-13-5-4-6-17(19)15(13)9-10-16(14)18/h4-5,10-15H,6-9H2,1-3H3/t12?,13?,14-,15?/m0/s1
InChIKeySDOSFUGGLWYHIX-YFXXHVASSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.54
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-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The IUPAC name of (10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (CID 57154259) is (10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.
What is the SMILES notation for (10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The canonical SMILES for (10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is CC(C)N1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C.
What is the InChIKey of (10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The InChIKey is SDOSFUGGLWYHIX-YFXXHVASSA-N. The full InChI is InChI=1S/C17H25NO/c1-11(2)18-12(3)7-8-14-13-5-4-6-17(19)15(13)9-10-16(14)18/h4-5,10-15H,6-9H2,1-3H3/t12?,13?,14-,15?/m0/s1.
What are the key properties of (10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
(10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one has a molecular weight of 259.39 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is sourced from PubChem (CID 57154259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).