5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C22H25FN2O — CID 53379752

IUPAC5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESFc1ccccc1CN1CCOc2cc3c(c(C4CC4)c21)CCNCC3
InChIInChI=1S/C22H25FN2O/c23-19-4-2-1-3-17(19)14-25-11-12-26-20-13-16-7-9-24-10-8-18(16)21(22(20)25)15-5-6-15/h1-4,13,15,24H,5-12,14H2
InChIKeyDBFZOROLPUAZBP-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.79
Rot. Bonds3

About 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 53379752) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID53379752
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESFc1ccccc1CN1CCOc2cc3c(c(C4CC4)c21)CCNCC3
InChIInChI=1S/C22H25FN2O/c23-19-4-2-1-3-17(19)14-25-11-12-26-20-13-16-7-9-24-10-8-18(16)21(22(20)25)15-5-6-15/h1-4,13,15,24H,5-12,14H2
InChIKeyDBFZOROLPUAZBP-UHFFFAOYSA-N
XLogP3.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 53379752) is 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is Fc1ccccc1CN1CCOc2cc3c(c(C4CC4)c21)CCNCC3.
What is the InChIKey of 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is DBFZOROLPUAZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c23-19-4-2-1-3-17(19)14-25-11-12-26-20-13-16-7-9-24-10-8-18(16)21(22(20)25)15-5-6-15/h1-4,13,15,24H,5-12,14H2.
What are the key properties of 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 352.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(2-fluorophenyl)methyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 53379752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).