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

C17H23NO — CID 57060430

IUPAC(10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESC=CCN1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C17H23NO/c1-3-11-18-12(2)7-8-14-13-5-4-6-17(19)15(13)9-10-16(14)18/h3-5,10,12-15H,1,6-9,11H2,2H3/t12?,13?,14-,15?/m0/s1
InChIKeyZRORPLTXMXVELP-YFXXHVASSA-N
MW257.38 g/mol
LogP3.32
Rot. Bonds2

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

(10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (PubChem CID 57060430) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.

Molecular Properties

Compound Name(10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
PubChem CID57060430
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESC=CCN1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C17H23NO/c1-3-11-18-12(2)7-8-14-13-5-4-6-17(19)15(13)9-10-16(14)18/h3-5,10,12-15H,1,6-9,11H2,2H3/t12?,13?,14-,15?/m0/s1
InChIKeyZRORPLTXMXVELP-YFXXHVASSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.32
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-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The IUPAC name of (10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (CID 57060430) is (10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.
What is the SMILES notation for (10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The canonical SMILES for (10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is C=CCN1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C.
What is the InChIKey of (10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The InChIKey is ZRORPLTXMXVELP-YFXXHVASSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-11-18-12(2)7-8-14-13-5-4-6-17(19)15(13)9-10-16(14)18/h3-5,10,12-15H,1,6-9,11H2,2H3/t12?,13?,14-,15?/m0/s1.
What are the key properties of (10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
(10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one has a molecular weight of 257.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-3-methyl-4-prop-2-enyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is sourced from PubChem (CID 57060430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).