(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C15H21FN2O — CID 97420157

IUPAC(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCN1CCO[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2C1
InChIInChI=1S/C15H21FN2O/c1-17-5-6-19-15-11-18(10-13(15)9-17)8-12-3-2-4-14(16)7-12/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15+/m0/s1
InChIKeySLVQRFWGDVWOOP-DZGCQCFKSA-N
MW264.34 g/mol
LogP1.59
Rot. Bonds2

About (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420157) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420157
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCN1CCO[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2C1
InChIInChI=1S/C15H21FN2O/c1-17-5-6-19-15-11-18(10-13(15)9-17)8-12-3-2-4-14(16)7-12/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15+/m0/s1
InChIKeySLVQRFWGDVWOOP-DZGCQCFKSA-N
XLogP1.59
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420157) is (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is CN1CCO[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is SLVQRFWGDVWOOP-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-17-5-6-19-15-11-18(10-13(15)9-17)8-12-3-2-4-14(16)7-12/h2-4,7,13,15H,5-6,8-11H2,1H3/t13-,15+/m0/s1.
What are the key properties of (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 264.34 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).