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

C20H24N4O2 — CID 72935177

IUPAC3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
SMILESNC(=O)CCC1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C20H24N4O2/c21-19(25)8-7-14-4-3-9-24(11-14)20-16-10-15-5-1-2-6-18(15)26-12-17(16)22-13-23-20/h1-2,5-6,13-14H,3-4,7-12H2,(H2,21,25)
InChIKeyZNESZMUPAAEYGU-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.44
Rot. Bonds4

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

3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide (PubChem CID 72935177) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
PubChem CID72935177
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
SMILESNC(=O)CCC1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C20H24N4O2/c21-19(25)8-7-14-4-3-9-24(11-14)20-16-10-15-5-1-2-6-18(15)26-12-17(16)22-13-23-20/h1-2,5-6,13-14H,3-4,7-12H2,(H2,21,25)
InChIKeyZNESZMUPAAEYGU-UHFFFAOYSA-N
XLogP2.44
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide (CID 72935177) is 3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide is NC(=O)CCC1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1.
What is the InChIKey of 3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is ZNESZMUPAAEYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-19(25)8-7-14-4-3-9-24(11-14)20-16-10-15-5-1-2-6-18(15)26-12-17(16)22-13-23-20/h1-2,5-6,13-14H,3-4,7-12H2,(H2,21,25).
What are the key properties of 3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide?
3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 352.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 72935177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).