5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine

C13H14N2O2 — CID 165410431

IUPAC5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine
SMILESCN.c1cnc2c(c1)COc1ccccc1O2
InChIInChI=1S/C12H9NO2.CH5N/c1-2-6-11-10(5-1)14-8-9-4-3-7-13-12(9)15-11;1-2/h1-7H,8H2;2H2,1H3
InChIKeyITRHTRLQYBUCFZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.34
Rot. Bonds

About 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine

5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine (PubChem CID 165410431) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine.

Molecular Properties

Compound Name5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine
PubChem CID165410431
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine
SMILESCN.c1cnc2c(c1)COc1ccccc1O2
InChIInChI=1S/C12H9NO2.CH5N/c1-2-6-11-10(5-1)14-8-9-4-3-7-13-12(9)15-11;1-2/h1-7H,8H2;2H2,1H3
InChIKeyITRHTRLQYBUCFZ-UHFFFAOYSA-N
XLogP2.34
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
CID 145135614
5,6-dihydro-[1]benzoxepino[2,3-b]pyridine;N-methylmethanamine
CID 165410480
7-methyl-5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
CID 159917692
1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069082
[(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine
CID 167169305
2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;ethane
CID 91423085
10-[(4-chlorophenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110065069
10H-chromeno[2,3-b]pyrazine
CID 140937622
(2-methylpyrazol-3-yl)-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)methanone
CID 110069044
[1,3]dioxolo[4,5-b]pyridine
CID 12563079
2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl-(5-methylpyrazin-2-yl)methanone
CID 110071930
(5S)-5H-chromeno[2,3-b]pyridin-5-ol
CID 51374273

Frequently Asked Questions

What is the IUPAC name of 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine?
The IUPAC name of 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine (CID 165410431) is 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine.
What is the SMILES notation for 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine?
The canonical SMILES for 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine is CN.c1cnc2c(c1)COc1ccccc1O2.
What is the InChIKey of 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine?
The InChIKey is ITRHTRLQYBUCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.CH5N/c1-2-6-11-10(5-1)14-8-9-4-3-7-13-12(9)15-11;1-2/h1-7H,8H2;2H2,1H3.
What are the key properties of 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine?
5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine has a molecular weight of 230.27 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine is sourced from PubChem (CID 165410431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).