(5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C15H21FN2O — CID 125185264

IUPAC(5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCN1CCO[C@H]2CN(c3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C15H21FN2O/c1-17-7-8-19-15-11-18(6-5-12(15)10-17)14-4-2-3-13(16)9-14/h2-4,9,12,15H,5-8,10-11H2,1H3/t12-,15+/m1/s1
InChIKeyURMMTUIQHQPLMI-DOMZBBRYSA-N
MW264.34 g/mol
LogP1.98
Rot. Bonds1

About (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 125185264) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID125185264
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name(5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCN1CCO[C@H]2CN(c3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C15H21FN2O/c1-17-7-8-19-15-11-18(6-5-12(15)10-17)14-4-2-3-13(16)9-14/h2-4,9,12,15H,5-8,10-11H2,1H3/t12-,15+/m1/s1
InChIKeyURMMTUIQHQPLMI-DOMZBBRYSA-N
XLogP1.98
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine with MolForge

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Related Compounds

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aniline, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-
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CID 129141625

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 125185264) is (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is CN1CCO[C@H]2CN(c3cccc(F)c3)CC[C@@H]2C1.
What is the InChIKey of (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is URMMTUIQHQPLMI-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-17-7-8-19-15-11-18(6-5-12(15)10-17)14-4-2-3-13(16)9-14/h2-4,9,12,15H,5-8,10-11H2,1H3/t12-,15+/m1/s1.
What are the key properties of (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 264.34 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(3-fluorophenyl)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 125185264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).