8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol

C18H17F2NO3 — CID 121389351

IUPAC8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
SMILESOC1COCc2c(-c3ccc4c(c3)COCCC4(F)F)cncc21
InChIInChI=1S/C18H17F2NO3/c19-18(20)3-4-23-8-12-5-11(1-2-16(12)18)13-6-21-7-14-15(13)9-24-10-17(14)22/h1-2,5-7,17,22H,3-4,8-10H2
InChIKeySWYCASIQCFBHAV-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.32
Rot. Bonds1

About 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol

8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol (PubChem CID 121389351) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol.

Molecular Properties

Compound Name8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
PubChem CID121389351
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
SMILESOC1COCc2c(-c3ccc4c(c3)COCCC4(F)F)cncc21
InChIInChI=1S/C18H17F2NO3/c19-18(20)3-4-23-8-12-5-11(1-2-16(12)18)13-6-21-7-14-15(13)9-24-10-17(14)22/h1-2,5-7,17,22H,3-4,8-10H2
InChIKeySWYCASIQCFBHAV-UHFFFAOYSA-N
XLogP3.32
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
The IUPAC name of 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol (CID 121389351) is 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol.
What is the SMILES notation for 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
The canonical SMILES for 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol is OC1COCc2c(-c3ccc4c(c3)COCCC4(F)F)cncc21.
What is the InChIKey of 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
The InChIKey is SWYCASIQCFBHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c19-18(20)3-4-23-8-12-5-11(1-2-16(12)18)13-6-21-7-14-15(13)9-24-10-17(14)22/h1-2,5-7,17,22H,3-4,8-10H2.
What are the key properties of 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol has a molecular weight of 333.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5,5-difluoro-3,4-dihydro-1H-2-benzoxepin-8-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol is sourced from PubChem (CID 121389351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).