3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol

C16H17NO3 — CID 105094321

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol
SMILESCc1ncccc1C(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17NO3/c1-11-13(4-2-7-17-11)16(18)12-5-6-14-15(10-12)20-9-3-8-19-14/h2,4-7,10,16,18H,3,8-9H2,1H3
InChIKeyDHYWLZJENOIZPF-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.63
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol (PubChem CID 105094321) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol
PubChem CID105094321
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol
SMILESCc1ncccc1C(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17NO3/c1-11-13(4-2-7-17-11)16(18)12-5-6-14-15(10-12)20-9-3-8-19-14/h2,4-7,10,16,18H,3,8-9H2,1H3
InChIKeyDHYWLZJENOIZPF-UHFFFAOYSA-N
XLogP2.63
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methyl]hydrazine
CID 105302915
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methyl-3-pyridinyl)methanamine
CID 105141089
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-fluoro-2-methylphenyl)methanol
CID 63894946
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol
CID 107978320
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol
CID 104769409
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylpyrimidin-4-yl)methanol
CID 115527889
2,3-dihydro-1,4-benzodioxin-6-yl-(3-ethyl-6-methylpyridazin-4-yl)methanol
CID 105092346

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol (CID 105094321) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol is Cc1ncccc1C(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol?
The InChIKey is DHYWLZJENOIZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-13(4-2-7-17-11)16(18)12-5-6-14-15(10-12)20-9-3-8-19-14/h2,4-7,10,16,18H,3,8-9H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol has a molecular weight of 271.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol is sourced from PubChem (CID 105094321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).