4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine

C17H19FN2O — CID 126813356

IUPAC4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
SMILESCC1(C)CN(Cc2ccc(F)cn2)Cc2ccccc2O1
InChIInChI=1S/C17H19FN2O/c1-17(2)12-20(11-15-8-7-14(18)9-19-15)10-13-5-3-4-6-16(13)21-17/h3-9H,10-12H2,1-2H3
InChIKeyYAHKTANZVPZPTL-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.39
Rot. Bonds2

About 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine

4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine (PubChem CID 126813356) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
PubChem CID126813356
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
SMILESCC1(C)CN(Cc2ccc(F)cn2)Cc2ccccc2O1
InChIInChI=1S/C17H19FN2O/c1-17(2)12-20(11-15-8-7-14(18)9-19-15)10-13-5-3-4-6-16(13)21-17/h3-9H,10-12H2,1-2H3
InChIKeyYAHKTANZVPZPTL-UHFFFAOYSA-N
XLogP3.39
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine with MolForge

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Related Compounds

11C-Pbr-28
CID 11653141
N-(2-methoxybenzyl)-N-(4-phenoxypyridin-3-yl)acetamide
CID 9841240
N-((2-(2-(Fluoro-18F)ethoxy)phenyl)methyl)-N-(4-phenoxy-3-pyridinyl)acetamide
CID 24875298
2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973809
1-(2-Ethoxyphenyl)-4-(3-pyridinylmethyl)piperazine
CID 792584
N-(6-fluoro-4-phenoxypyridin-3-yl)-N-(2-methoxybenzyl)acetamide
CID 56671767
6-(4-Methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine
CID 10402195
N-[[2-(2-Fluoroethoxy)phenyl]methyl]-N-(2-phenoxy-3-pyridinyl)acetamide
CID 58029262
(1)Benzoxepino(3,4-b)pyridine, 5,11-dihydro-5-(4-methyl-1-piperazinyl)-
CID 13469338
2-(2-Methoxyphenyl)pyridine
CID 231605
4-[1-(2-Methoxyphenyl)but-1-en-2-yl]pyridine
CID 227576
1-[4-(2,4-Dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium
CID 3344725

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The IUPAC name of 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine (CID 126813356) is 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine.
What is the SMILES notation for 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The canonical SMILES for 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine is CC1(C)CN(Cc2ccc(F)cn2)Cc2ccccc2O1.
What is the InChIKey of 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The InChIKey is YAHKTANZVPZPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-17(2)12-20(11-15-8-7-14(18)9-19-15)10-13-5-3-4-6-16(13)21-17/h3-9H,10-12H2,1-2H3.
What are the key properties of 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine has a molecular weight of 286.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-pyridinyl)methyl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 126813356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).