9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine

C10H12FNO — CID 82229787

IUPAC9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
SMILESCC1CCNc2cccc(F)c2O1
InChIInChI=1S/C10H12FNO/c1-7-5-6-12-9-4-2-3-8(11)10(9)13-7/h2-4,7,12H,5-6H2,1H3
InChIKeyLJGZROCWUYWRFZ-UHFFFAOYSA-N
MW181.21 g/mol
LogP2.41
Rot. Bonds

About 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine

9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine (PubChem CID 82229787) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine.

Molecular Properties

Compound Name9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
PubChem CID82229787
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
SMILESCC1CCNc2cccc(F)c2O1
InChIInChI=1S/C10H12FNO/c1-7-5-6-12-9-4-2-3-8(11)10(9)13-7/h2-4,7,12H,5-6H2,1H3
InChIKeyLJGZROCWUYWRFZ-UHFFFAOYSA-N
XLogP2.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

2-tert-butyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 84621240
7-chloro-2,9-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 82230617
2,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79001888
2-(8-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanamine
CID 84621369
8-fluoro-2-methyl-4-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 120849021
4-cyclopropyl-6-fluoro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 83820065
5-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
CID 70302520
8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 75355763
(2S)-8-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94975646
3-ethyl-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 84618499
5-methyl-6-oxa-2-azabicyclo[6.2.2]dodeca-1(10),8,11-trien-7-one
CID 20524686
4-fluoro-2-methyl-2,3-dihydro-1H-indole
CID 57388225

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The IUPAC name of 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine (CID 82229787) is 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine.
What is the SMILES notation for 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The canonical SMILES for 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine is CC1CCNc2cccc(F)c2O1.
What is the InChIKey of 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The InChIKey is LJGZROCWUYWRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO/c1-7-5-6-12-9-4-2-3-8(11)10(9)13-7/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine has a molecular weight of 181.21 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine is sourced from PubChem (CID 82229787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).