2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol

C19H23N3O2 — CID 74238080

IUPAC2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol
SMILESOCCC1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1
InChIInChI=1S/C19H23N3O2/c23-10-7-14-5-8-22(9-6-14)19-16-11-15-3-1-2-4-18(15)24-12-17(16)20-13-21-19/h1-4,13-14,23H,5-12H2
InChIKeyZOBZCBZBEKKTQH-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.56
Rot. Bonds3

About 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol

2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol (PubChem CID 74238080) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol
PubChem CID74238080
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol
SMILESOCCC1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1
InChIInChI=1S/C19H23N3O2/c23-10-7-14-5-8-22(9-6-14)19-16-11-15-3-1-2-4-18(15)24-12-17(16)20-13-21-19/h1-4,13-14,23H,5-12H2
InChIKeyZOBZCBZBEKKTQH-UHFFFAOYSA-N
XLogP2.56
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol (CID 74238080) is 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol is OCCC1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1.
What is the InChIKey of 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol?
The InChIKey is ZOBZCBZBEKKTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-10-7-14-5-8-22(9-6-14)19-16-11-15-3-1-2-4-18(15)24-12-17(16)20-13-21-19/h1-4,13-14,23H,5-12H2.
What are the key properties of 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol?
2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol has a molecular weight of 325.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]ethanol is sourced from PubChem (CID 74238080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).