(2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine

C15H16FNO — CID 155730634

IUPAC(2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine
SMILESCC[C@@H]1CNCc2cc3c(F)cccc3cc2O1
InChIInChI=1S/C15H16FNO/c1-2-12-9-17-8-11-6-13-10(7-15(11)18-12)4-3-5-14(13)16/h3-7,12,17H,2,8-9H2,1H3/t12-/m1/s1
InChIKeyQZCTZDJDDDUOSL-GFCCVEGCSA-N
MW245.30 g/mol
LogP3.24
Rot. Bonds1

About (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine

(2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine (PubChem CID 155730634) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine.

Molecular Properties

Compound Name(2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine
PubChem CID155730634
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC Name(2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine
SMILESCC[C@@H]1CNCc2cc3c(F)cccc3cc2O1
InChIInChI=1S/C15H16FNO/c1-2-12-9-17-8-11-6-13-10(7-15(11)18-12)4-3-5-14(13)16/h3-7,12,17H,2,8-9H2,1H3/t12-/m1/s1
InChIKeyQZCTZDJDDDUOSL-GFCCVEGCSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine?
The IUPAC name of (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine (CID 155730634) is (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine.
What is the SMILES notation for (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine?
The canonical SMILES for (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine is CC[C@@H]1CNCc2cc3c(F)cccc3cc2O1.
What is the InChIKey of (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine?
The InChIKey is QZCTZDJDDDUOSL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16FNO/c1-2-12-9-17-8-11-6-13-10(7-15(11)18-12)4-3-5-14(13)16/h3-7,12,17H,2,8-9H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine?
(2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine has a molecular weight of 245.30 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-7-fluoro-2,3,4,5-tetrahydrobenzo[h][1,4]benzoxazepine is sourced from PubChem (CID 155730634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).