1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine

C16H17FN2O2 — CID 105143391

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
SMILESCNC(c1cncc(F)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17FN2O2/c1-18-16(12-7-13(17)10-19-9-12)11-3-4-14-15(8-11)21-6-2-5-20-14/h3-4,7-10,16,18H,2,5-6H2,1H3
InChIKeySETXRDCLWWZJNG-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.69
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine (PubChem CID 105143391) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
PubChem CID105143391
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
SMILESCNC(c1cncc(F)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17FN2O2/c1-18-16(12-7-13(17)10-19-9-12)11-3-4-14-15(8-11)21-6-2-5-20-14/h3-4,7-10,16,18H,2,5-6H2,1H3
InChIKeySETXRDCLWWZJNG-UHFFFAOYSA-N
XLogP2.69
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-3-pyridinyl)methyl]hydrazine
CID 105302944
1-(4-fluorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 54967877
1-(3,4-dichlorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 81492170
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43482090
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 43482049
1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 54967967
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine
CID 105143401
1-(4-tert-butylphenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 115805098
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200423
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107974922
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethylthiadiazol-5-yl)-N-methylmethanamine
CID 105143327

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine (CID 105143391) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine is CNC(c1cncc(F)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine?
The InChIKey is SETXRDCLWWZJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-18-16(12-7-13(17)10-19-9-12)11-3-4-14-15(8-11)21-6-2-5-20-14/h3-4,7-10,16,18H,2,5-6H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine has a molecular weight of 288.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine is sourced from PubChem (CID 105143391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).