3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol

C20H22BrNO2 — CID 25108303

IUPAC3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
SMILESOC1(c2ccc(-c3ccc(Br)cc3)cc2)CN2CCCCC2CO1
InChIInChI=1S/C20H22BrNO2/c21-18-10-6-16(7-11-18)15-4-8-17(9-5-15)20(23)14-22-12-2-1-3-19(22)13-24-20/h4-11,19,23H,1-3,12-14H2
InChIKeyIFRLXVCJEQULMZ-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.15
Rot. Bonds2

About 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol

3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol (PubChem CID 25108303) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
PubChem CID25108303
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol
SMILESOC1(c2ccc(-c3ccc(Br)cc3)cc2)CN2CCCCC2CO1
InChIInChI=1S/C20H22BrNO2/c21-18-10-6-16(7-11-18)15-4-8-17(9-5-15)20(23)14-22-12-2-1-3-19(22)13-24-20/h4-11,19,23H,1-3,12-14H2
InChIKeyIFRLXVCJEQULMZ-UHFFFAOYSA-N
XLogP4.15
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
The IUPAC name of 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol (CID 25108303) is 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol.
What is the SMILES notation for 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
The canonical SMILES for 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol is OC1(c2ccc(-c3ccc(Br)cc3)cc2)CN2CCCCC2CO1.
What is the InChIKey of 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
The InChIKey is IFRLXVCJEQULMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c21-18-10-6-16(7-11-18)15-4-8-17(9-5-15)20(23)14-22-12-2-1-3-19(22)13-24-20/h4-11,19,23H,1-3,12-14H2.
What are the key properties of 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol?
3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol has a molecular weight of 388.31 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-3-ol is sourced from PubChem (CID 25108303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).