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

C17H24BrNO — CID 56980533

IUPAC(10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCC1CC[C@@H]2C(=CCC3C(=O)CC=CC32)N1CCCBr
InChIInChI=1S/C17H24BrNO/c1-12-6-7-14-13-4-2-5-17(20)15(13)8-9-16(14)19(12)11-3-10-18/h2,4,9,12-15H,3,5-8,10-11H2,1H3/t12?,13?,14-,15?/m0/s1
InChIKeyOJDDRMBAGAQORV-YFXXHVASSA-N
MW338.29 g/mol
LogP3.92
Rot. Bonds3

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

(10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (PubChem CID 56980533) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is (10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.

Molecular Properties

Compound Name(10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
PubChem CID56980533
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name(10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCC1CC[C@@H]2C(=CCC3C(=O)CC=CC32)N1CCCBr
InChIInChI=1S/C17H24BrNO/c1-12-6-7-14-13-4-2-5-17(20)15(13)8-9-16(14)19(12)11-3-10-18/h2,4,9,12-15H,3,5-8,10-11H2,1H3/t12?,13?,14-,15?/m0/s1
InChIKeyOJDDRMBAGAQORV-YFXXHVASSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The IUPAC name of (10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (CID 56980533) is (10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.
What is the SMILES notation for (10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The canonical SMILES for (10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is CC1CC[C@@H]2C(=CCC3C(=O)CC=CC32)N1CCCBr.
What is the InChIKey of (10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The InChIKey is OJDDRMBAGAQORV-YFXXHVASSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-12-6-7-14-13-4-2-5-17(20)15(13)8-9-16(14)19(12)11-3-10-18/h2,4,9,12-15H,3,5-8,10-11H2,1H3/t12?,13?,14-,15?/m0/s1.
What are the key properties of (10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
(10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one has a molecular weight of 338.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-4-(3-bromopropyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is sourced from PubChem (CID 56980533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).