4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide

C23H26BrNO2 — CID 122192825

IUPAC4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide
SMILESBr.CN1CC(O)(c2ccc3c(ccc4ccccc43)c2)OC2CCCCC21
InChIInChI=1S/C23H25NO2.BrH/c1-24-15-23(25,26-22-9-5-4-8-21(22)24)18-12-13-20-17(14-18)11-10-16-6-2-3-7-19(16)20;/h2-3,6-7,10-14,21-22,25H,4-5,8-9,15H2,1H3;1H
InChIKeyQTQGWTUZENVENF-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.99
Rot. Bonds1

About 4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide

4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide (PubChem CID 122192825) has the molecular formula C23H26BrNO2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide.

Molecular Properties

Compound Name4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide
PubChem CID122192825
Molecular FormulaC23H26BrNO2
Molecular Weight428.37 g/mol
Exact Mass427.11
IUPAC Name4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide
SMILESBr.CN1CC(O)(c2ccc3c(ccc4ccccc43)c2)OC2CCCCC21
InChIInChI=1S/C23H25NO2.BrH/c1-24-15-23(25,26-22-9-5-4-8-21(22)24)18-12-13-20-17(14-18)11-10-16-6-2-3-7-19(16)20;/h2-3,6-7,10-14,21-22,25H,4-5,8-9,15H2,1H3;1H
InChIKeyQTQGWTUZENVENF-UHFFFAOYSA-N
XLogP4.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide?
The IUPAC name of 4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide (CID 122192825) is 4-methyl-2-phenanthren-2-yl-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-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide?
The canonical SMILES for 4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide is Br.CN1CC(O)(c2ccc3c(ccc4ccccc43)c2)OC2CCCCC21.
What is the InChIKey of 4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide?
The InChIKey is QTQGWTUZENVENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2.BrH/c1-24-15-23(25,26-22-9-5-4-8-21(22)24)18-12-13-20-17(14-18)11-10-16-6-2-3-7-19(16)20;/h2-3,6-7,10-14,21-22,25H,4-5,8-9,15H2,1H3;1H.
What are the key properties of 4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide?
4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide has a molecular weight of 428.37 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenanthren-2-yl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol;hydrobromide is sourced from PubChem (CID 122192825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).