7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine

C13H12FNO — CID 155363799

IUPAC7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine
SMILESFc1cc2c(c3ccccc13)OCCNC2
InChIInChI=1S/C13H12FNO/c14-12-7-9-8-15-5-6-16-13(9)11-4-2-1-3-10(11)12/h1-4,7,15H,5-6,8H2
InChIKeyUNSPGKZISSAXCT-UHFFFAOYSA-N
MW217.24 g/mol
LogP2.46
Rot. Bonds

About 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine

7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine (PubChem CID 155363799) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine.

Molecular Properties

Compound Name7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine
PubChem CID155363799
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine
SMILESFc1cc2c(c3ccccc13)OCCNC2
InChIInChI=1S/C13H12FNO/c14-12-7-9-8-15-5-6-16-13(9)11-4-2-1-3-10(11)12/h1-4,7,15H,5-6,8H2
InChIKeyUNSPGKZISSAXCT-UHFFFAOYSA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine?
The IUPAC name of 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine (CID 155363799) is 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine.
What is the SMILES notation for 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine?
The canonical SMILES for 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine is Fc1cc2c(c3ccccc13)OCCNC2.
What is the InChIKey of 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine?
The InChIKey is UNSPGKZISSAXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO/c14-12-7-9-8-15-5-6-16-13(9)11-4-2-1-3-10(11)12/h1-4,7,15H,5-6,8H2.
What are the key properties of 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine?
7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine has a molecular weight of 217.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine is sourced from PubChem (CID 155363799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).