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

C22H17BrN2O2 — CID 102294222

IUPAC[(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1c2ccccc2O[C@H]2CNc3ccc(Br)cc3[C@H]21
InChIInChI=1S/C22H17BrN2O2/c23-15-10-11-17-16(12-15)21-20(13-24-17)27-19-9-5-4-8-18(19)25(21)22(26)14-6-2-1-3-7-14/h1-12,20-21,24H,13H2/t20-,21+/m0/s1
InChIKeyMANRDUSBNVNKIM-LEWJYISDSA-N
MW421.29 g/mol
LogP5.02
Rot. Bonds1

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

[(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone (PubChem CID 102294222) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is [(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone.

Molecular Properties

Compound Name[(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone
PubChem CID102294222
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name[(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1c2ccccc2O[C@H]2CNc3ccc(Br)cc3[C@H]21
InChIInChI=1S/C22H17BrN2O2/c23-15-10-11-17-16(12-15)21-20(13-24-17)27-19-9-5-4-8-18(19)25(21)22(26)14-6-2-1-3-7-14/h1-12,20-21,24H,13H2/t20-,21+/m0/s1
InChIKeyMANRDUSBNVNKIM-LEWJYISDSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone?
The IUPAC name of [(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone (CID 102294222) is [(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone.
What is the SMILES notation for [(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone?
The canonical SMILES for [(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone is O=C(c1ccccc1)N1c2ccccc2O[C@H]2CNc3ccc(Br)cc3[C@H]21.
What is the InChIKey of [(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone?
The InChIKey is MANRDUSBNVNKIM-LEWJYISDSA-N. The full InChI is InChI=1S/C22H17BrN2O2/c23-15-10-11-17-16(12-15)21-20(13-24-17)27-19-9-5-4-8-18(19)25(21)22(26)14-6-2-1-3-7-14/h1-12,20-21,24H,13H2/t20-,21+/m0/s1.
What are the key properties of [(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone?
[(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone has a molecular weight of 421.29 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,12aR)-2-bromo-5,6,6a,12a-tetrahydroquinolino[3,4-b][1,4]benzoxazin-12-yl]-phenylmethanone is sourced from PubChem (CID 102294222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).