7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine

C18H15F3N2O — CID 4914428

IUPAC7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine
SMILESFc1c(F)c(N2CCCCC2)c(F)c2c1C=Nc1ccccc1O2
InChIInChI=1S/C18H15F3N2O/c19-14-11-10-22-12-6-2-3-7-13(12)24-18(11)16(21)17(15(14)20)23-8-4-1-5-9-23/h2-3,6-7,10H,1,4-5,8-9H2
InChIKeyXNPFKXMILAQRFR-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.95
Rot. Bonds1

About 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine

7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine (PubChem CID 4914428) has the molecular formula C18H15F3N2O and a molecular weight of 332.32 g/mol. Its IUPAC name is 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine
PubChem CID4914428
Molecular FormulaC18H15F3N2O
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine
SMILESFc1c(F)c(N2CCCCC2)c(F)c2c1C=Nc1ccccc1O2
InChIInChI=1S/C18H15F3N2O/c19-14-11-10-22-12-6-2-3-7-13(12)24-18(11)16(21)17(15(14)20)23-8-4-1-5-9-23/h2-3,6-7,10H,1,4-5,8-9H2
InChIKeyXNPFKXMILAQRFR-UHFFFAOYSA-N
XLogP4.95
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine (CID 4914428) is 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine is Fc1c(F)c(N2CCCCC2)c(F)c2c1C=Nc1ccccc1O2.
What is the InChIKey of 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine?
The InChIKey is XNPFKXMILAQRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c19-14-11-10-22-12-6-2-3-7-13(12)24-18(11)16(21)17(15(14)20)23-8-4-1-5-9-23/h2-3,6-7,10H,1,4-5,8-9H2.
What are the key properties of 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine?
7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine has a molecular weight of 332.32 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,10-trifluoro-9-piperidin-1-ylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 4914428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).