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

C18H21N3O2 — CID 72851162

IUPAC[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C18H21N3O2/c22-10-13-4-3-7-21(9-13)18-15-8-14-5-1-2-6-17(14)23-11-16(15)19-12-20-18/h1-2,5-6,12-13,22H,3-4,7-11H2
InChIKeyAVGLBDDVXFGFPN-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.17
Rot. Bonds2

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

[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol (PubChem CID 72851162) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol
PubChem CID72851162
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C18H21N3O2/c22-10-13-4-3-7-21(9-13)18-15-8-14-5-1-2-6-17(14)23-11-16(15)19-12-20-18/h1-2,5-6,12-13,22H,3-4,7-11H2
InChIKeyAVGLBDDVXFGFPN-UHFFFAOYSA-N
XLogP2.17
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol?
The IUPAC name of [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol (CID 72851162) is [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol?
The canonical SMILES for [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol is OCC1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1.
What is the InChIKey of [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol?
The InChIKey is AVGLBDDVXFGFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-10-13-4-3-7-21(9-13)18-15-8-14-5-1-2-6-17(14)23-11-16(15)19-12-20-18/h1-2,5-6,12-13,22H,3-4,7-11H2.
What are the key properties of [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol?
[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol has a molecular weight of 311.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 72851162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).