9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

C15H14FNO — CID 68580169

IUPAC9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESFc1cccc(-c2cccc3c2OCCNC3)c1
InChIInChI=1S/C15H14FNO/c16-13-5-1-3-11(9-13)14-6-2-4-12-10-17-7-8-18-15(12)14/h1-6,9,17H,7-8,10H2
InChIKeySKXDOWGJKNRBPG-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.97
Rot. Bonds1

About 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 68580169) has the molecular formula C15H14FNO and a molecular weight of 243.28 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID68580169
Molecular FormulaC15H14FNO
Molecular Weight243.28 g/mol
Exact Mass243.11
IUPAC Name9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESFc1cccc(-c2cccc3c2OCCNC3)c1
InChIInChI=1S/C15H14FNO/c16-13-5-1-3-11(9-13)14-6-2-4-12-10-17-7-8-18-15(12)14/h1-6,9,17H,7-8,10H2
InChIKeySKXDOWGJKNRBPG-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine with MolForge

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Related Compounds

2-fluoro-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)phenol
CID 167894471
9-pyridin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68578553
9-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 68577904
9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68579767
7-fluoro-2,3,4,5-tetrahydrobenzo[i][1,4]benzoxazepine
CID 155363799
9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68578039
9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 68580318
9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 68578438
9-[(E)-prop-1-enyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 68578352
7-(3-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine
CID 174553888
9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 25012376
9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid
CID 68578038

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 68580169) is 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is Fc1cccc(-c2cccc3c2OCCNC3)c1.
What is the InChIKey of 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is SKXDOWGJKNRBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO/c16-13-5-1-3-11(9-13)14-6-2-4-12-10-17-7-8-18-15(12)14/h1-6,9,17H,7-8,10H2.
What are the key properties of 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 243.28 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 68580169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).