(9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine

C13H11FN2O2 — CID 165410339

IUPAC(9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine
SMILESNCC1Oc2ccc(F)cc2Oc2cccnc21
InChIInChI=1S/C13H11FN2O2/c14-8-3-4-9-11(6-8)18-10-2-1-5-16-13(10)12(7-15)17-9/h1-6,12H,7,15H2
InChIKeySAIWJRRIFVFGPM-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.41
Rot. Bonds1

About (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine

(9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine (PubChem CID 165410339) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine.

Molecular Properties

Compound Name(9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine
PubChem CID165410339
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name(9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine
SMILESNCC1Oc2ccc(F)cc2Oc2cccnc21
InChIInChI=1S/C13H11FN2O2/c14-8-3-4-9-11(6-8)18-10-2-1-5-16-13(10)12(7-15)17-9/h1-6,12H,7,15H2
InChIKeySAIWJRRIFVFGPM-UHFFFAOYSA-N
XLogP2.41
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(9-fluoro-6H-[1,4]benzodioxepino[3,2-b]pyridin-6-yl)-N-methylmethanamine
CID 165410533
8-fluoro-10-methylpyrido[3,2-b][1,4]benzoxazine
CID 146199322
[(2R,3R)-2-methyl-2,3-dihydrofuro[3,2-b]pyridin-3-yl]methanamine;dihydrochloride
CID 165402682
2-[(3S)-5-fluoro-2,3-dihydro-1-benzofuran-3-yl]pyridine-3-carboxamide
CID 140712174
tert-butyl N-[(2-fluoro-6H-benzo[b][1,4]benzodioxepin-6-yl)methyl]carbamate
CID 165410078
(2-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)methanamine
CID 165410508
[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112466
[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112467
8-fluoro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine;N-methylmethanamine
CID 165410285
[(6R)-7-fluoro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methanamine
CID 167169210
[(6S)-2-fluoro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methanamine
CID 165410012
[(6R)-2-fluoro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-6-yl]methanamine
CID 171472476

Frequently Asked Questions

What is the IUPAC name of (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine?
The IUPAC name of (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine (CID 165410339) is (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine.
What is the SMILES notation for (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine?
The canonical SMILES for (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine is NCC1Oc2ccc(F)cc2Oc2cccnc21.
What is the InChIKey of (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine?
The InChIKey is SAIWJRRIFVFGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-8-3-4-9-11(6-8)18-10-2-1-5-16-13(10)12(7-15)17-9/h1-6,12H,7,15H2.
What are the key properties of (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine?
(9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine has a molecular weight of 246.24 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-fluoro-5H-[1,5]benzodioxepino[3,4-b]pyridin-5-yl)methanamine is sourced from PubChem (CID 165410339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).