[(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone

C23H20N2O2 — CID 102294219

IUPAC[(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone
SMILESCc1ccc2c(c1)[C@@H]1[C@H](CN2)Oc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C23H20N2O2/c1-15-11-12-18-17(13-15)22-21(14-24-18)27-20-10-6-5-9-19(20)25(22)23(26)16-7-3-2-4-8-16/h2-13,21-22,24H,14H2,1H3/t21-,22+/m0/s1
InChIKeyVUGWLIGXIOPKIZ-FCHUYYIVSA-N
MW356.43 g/mol
LogP4.57
Rot. Bonds1

About [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone

[(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone (PubChem CID 102294219) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone.

Molecular Properties

Compound Name[(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone
PubChem CID102294219
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name[(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone
SMILESCc1ccc2c(c1)[C@@H]1[C@H](CN2)Oc2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C23H20N2O2/c1-15-11-12-18-17(13-15)22-21(14-24-18)27-20-10-6-5-9-19(20)25(22)23(26)16-7-3-2-4-8-16/h2-13,21-22,24H,14H2,1H3/t21-,22+/m0/s1
InChIKeyVUGWLIGXIOPKIZ-FCHUYYIVSA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone?
The IUPAC name of [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone (CID 102294219) is [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone.
What is the SMILES notation for [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone?
The canonical SMILES for [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone is Cc1ccc2c(c1)[C@@H]1[C@H](CN2)Oc2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone?
The InChIKey is VUGWLIGXIOPKIZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-15-11-12-18-17(13-15)22-21(14-24-18)27-20-10-6-5-9-19(20)25(22)23(26)16-7-3-2-4-8-16/h2-13,21-22,24H,14H2,1H3/t21-,22+/m0/s1.
What are the key properties of [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone?
[(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone has a molecular weight of 356.43 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,12aR)-2-methyl-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone is sourced from PubChem (CID 102294219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).