4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide

C25H28BrNO2 — CID 52944466

IUPAC4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide
SMILESBr.CN1CC(O)(c2ccc(-c3ccc4ccccc4c3)cc2)OC2CCCCC21
InChIInChI=1S/C25H27NO2.BrH/c1-26-17-25(27,28-24-9-5-4-8-23(24)26)22-14-12-19(13-15-22)21-11-10-18-6-2-3-7-20(18)16-21;/h2-3,6-7,10-16,23-24,27H,4-5,8-9,17H2,1H3;1H
InChIKeyIOTPAELZHQCOLO-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.50
Rot. Bonds2

About 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide

4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide (PubChem CID 52944466) has the molecular formula C25H28BrNO2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide.

Molecular Properties

Compound Name4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide
PubChem CID52944466
Molecular FormulaC25H28BrNO2
Molecular Weight454.41 g/mol
Exact Mass453.13
IUPAC Name4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide
SMILESBr.CN1CC(O)(c2ccc(-c3ccc4ccccc4c3)cc2)OC2CCCCC21
InChIInChI=1S/C25H27NO2.BrH/c1-26-17-25(27,28-24-9-5-4-8-23(24)26)22-14-12-19(13-15-22)21-11-10-18-6-2-3-7-20(18)16-21;/h2-3,6-7,10-16,23-24,27H,4-5,8-9,17H2,1H3;1H
InChIKeyIOTPAELZHQCOLO-UHFFFAOYSA-N
XLogP5.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide?
The IUPAC name of 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide (CID 52944466) is 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide.
What is the SMILES notation for 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide?
The canonical SMILES for 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide is Br.CN1CC(O)(c2ccc(-c3ccc4ccccc4c3)cc2)OC2CCCCC21.
What is the InChIKey of 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide?
The InChIKey is IOTPAELZHQCOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2.BrH/c1-26-17-25(27,28-24-9-5-4-8-23(24)26)22-14-12-19(13-15-22)21-11-10-18-6-2-3-7-20(18)16-21;/h2-3,6-7,10-16,23-24,27H,4-5,8-9,17H2,1H3;1H.
What are the key properties of 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide?
4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide has a molecular weight of 454.41 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-naphthalen-2-ylphenyl)-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide is sourced from PubChem (CID 52944466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).