7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C27H28F3N3O2 — CID 26335281

IUPAC7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFc1ccc(F)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1F
InChIInChI=1S/C27H28F3N3O2/c28-24-4-5-25(29)27(30)23(24)18-33-12-13-34-26-6-3-19(14-20(26)17-33)16-32-10-7-21(8-11-32)35-22-2-1-9-31-15-22/h1-6,9,14-15,21H,7-8,10-13,16-18H2
InChIKeyOABYVGYJERFIQW-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.94
Rot. Bonds6

About 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26335281) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26335281
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Name7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFc1ccc(F)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1F
InChIInChI=1S/C27H28F3N3O2/c28-24-4-5-25(29)27(30)23(24)18-33-12-13-34-26-6-3-19(14-20(26)17-33)16-32-10-7-21(8-11-32)35-22-2-1-9-31-15-22/h1-6,9,14-15,21H,7-8,10-13,16-18H2
InChIKeyOABYVGYJERFIQW-UHFFFAOYSA-N
XLogP4.94
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 26335281) is 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Fc1ccc(F)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1F.
What is the InChIKey of 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is OABYVGYJERFIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c28-24-4-5-25(29)27(30)23(24)18-33-12-13-34-26-6-3-19(14-20(26)17-33)16-32-10-7-21(8-11-32)35-22-2-1-9-31-15-22/h1-6,9,14-15,21H,7-8,10-13,16-18H2.
What are the key properties of 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 483.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26335281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).