(2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C10H11F2NO — CID 166099755

IUPAC(2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC[C@H]1CNCc2cc(F)cc(F)c2O1
InChIInChI=1S/C10H11F2NO/c1-6-4-13-5-7-2-8(11)3-9(12)10(7)14-6/h2-3,6,13H,4-5H2,1H3/t6-/m0/s1
InChIKeyCTZHKKAMPXPEOR-LURJTMIESA-N
MW199.20 g/mol
LogP1.84
Rot. Bonds

About (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

(2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 166099755) has the molecular formula C10H11F2NO and a molecular weight of 199.20 g/mol. Its IUPAC name is (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name(2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID166099755
Molecular FormulaC10H11F2NO
Molecular Weight199.20 g/mol
Exact Mass199.08
IUPAC Name(2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC[C@H]1CNCc2cc(F)cc(F)c2O1
InChIInChI=1S/C10H11F2NO/c1-6-4-13-5-7-2-8(11)3-9(12)10(7)14-6/h2-3,6,13H,4-5H2,1H3/t6-/m0/s1
InChIKeyCTZHKKAMPXPEOR-LURJTMIESA-N
XLogP1.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-amine
CID 82229801
8-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 82229802
4,6-difluoro-2,3-dihydro-1H-isoindole
CID 117275596
5-bromo-7-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinoline
CID 170913670
6,8-difluoro-2-methyl-2,3-dihydrochromen-4-one
CID 43536412
7,9-difluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 82230165
8-(2-fluorophenyl)-2-methyl-2,3,4,5-tetrahydrothieno[2,3-f][1,4]oxazepine
CID 67959126
1-(6,8-difluoro-3,4-dihydro-2H-chromen-2-yl)ethanone
CID 117051043
2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
CID 122440237
5,7-difluoro-2,3-dihydro-1-benzofuran
CID 2736964
10-ethyl-2-methyl-2,3,4,5-tetrahydro-[1,4]oxazepino[7,6-b]quinoline
CID 110233520
(2R)-6,8-difluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 94975892

Frequently Asked Questions

What is the IUPAC name of (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 166099755) is (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is C[C@H]1CNCc2cc(F)cc(F)c2O1.
What is the InChIKey of (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is CTZHKKAMPXPEOR-LURJTMIESA-N. The full InChI is InChI=1S/C10H11F2NO/c1-6-4-13-5-7-2-8(11)3-9(12)10(7)14-6/h2-3,6,13H,4-5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
(2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 199.20 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 166099755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).