(4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one

C13H17NO — CID 18601387

IUPAC(4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one
SMILESO=C1C=CC2=C(C1)C[C@@H]1CCCN[C@H]1C2
InChIInChI=1S/C13H17NO/c15-12-4-3-9-8-13-10(2-1-5-14-13)6-11(9)7-12/h3-4,10,13-14H,1-2,5-8H2/t10-,13-/m0/s1
InChIKeyGAMZEDNIULZHHE-GWCFXTLKSA-N
MW203.28 g/mol
LogP1.97
Rot. Bonds

About (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one

(4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one (PubChem CID 18601387) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one.

Molecular Properties

Compound Name(4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one
PubChem CID18601387
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one
SMILESO=C1C=CC2=C(C1)C[C@@H]1CCCN[C@H]1C2
InChIInChI=1S/C13H17NO/c15-12-4-3-9-8-13-10(2-1-5-14-13)6-11(9)7-12/h3-4,10,13-14H,1-2,5-8H2/t10-,13-/m0/s1
InChIKeyGAMZEDNIULZHHE-GWCFXTLKSA-N
XLogP1.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one?
The IUPAC name of (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one (CID 18601387) is (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one.
What is the SMILES notation for (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one?
The canonical SMILES for (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one is O=C1C=CC2=C(C1)C[C@@H]1CCCN[C@H]1C2.
What is the InChIKey of (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one?
The InChIKey is GAMZEDNIULZHHE-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H17NO/c15-12-4-3-9-8-13-10(2-1-5-14-13)6-11(9)7-12/h3-4,10,13-14H,1-2,5-8H2/t10-,13-/m0/s1.
What are the key properties of (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one?
(4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one has a molecular weight of 203.28 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-2,3,4,4a,5,6,10,10a-octahydro-1H-benzo[g]quinolin-7-one is sourced from PubChem (CID 18601387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).