9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

C16H16FNO — CID 117046651

IUPAC9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
SMILESFc1ccc2c(c1)OC(c1ccccc1)CCNC2
InChIInChI=1S/C16H16FNO/c17-14-7-6-13-11-18-9-8-15(19-16(13)10-14)12-4-2-1-3-5-12/h1-7,10,15,18H,8-9,11H2
InChIKeyBDRKBILUTQOXAP-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.44
Rot. Bonds1

About 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine (PubChem CID 117046651) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine.

Molecular Properties

Compound Name9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
PubChem CID117046651
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
SMILESFc1ccc2c(c1)OC(c1ccccc1)CCNC2
InChIInChI=1S/C16H16FNO/c17-14-7-6-13-11-18-9-8-15(19-16(13)10-14)12-4-2-1-3-5-12/h1-7,10,15,18H,8-9,11H2
InChIKeyBDRKBILUTQOXAP-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine?
The IUPAC name of 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine (CID 117046651) is 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine.
What is the SMILES notation for 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine?
The canonical SMILES for 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine is Fc1ccc2c(c1)OC(c1ccccc1)CCNC2.
What is the InChIKey of 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine?
The InChIKey is BDRKBILUTQOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c17-14-7-6-13-11-18-9-8-15(19-16(13)10-14)12-4-2-1-3-5-12/h1-7,10,15,18H,8-9,11H2.
What are the key properties of 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine?
9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine has a molecular weight of 257.31 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine is sourced from PubChem (CID 117046651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).