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

C20H25N3O2 — CID 72883916

IUPAC1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
SMILESCCOCC1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1
InChIInChI=1S/C20H25N3O2/c1-2-24-12-15-7-9-23(10-8-15)20-17-11-16-5-3-4-6-19(16)25-13-18(17)21-14-22-20/h3-6,14-15H,2,7-13H2,1H3
InChIKeyZEZKRXIMFKDERY-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.21
Rot. Bonds4

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

1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine (PubChem CID 72883916) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
PubChem CID72883916
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
SMILESCCOCC1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1
InChIInChI=1S/C20H25N3O2/c1-2-24-12-15-7-9-23(10-8-15)20-17-11-16-5-3-4-6-19(16)25-13-18(17)21-14-22-20/h3-6,14-15H,2,7-13H2,1H3
InChIKeyZEZKRXIMFKDERY-UHFFFAOYSA-N
XLogP3.21
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The IUPAC name of 1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine (CID 72883916) is 1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine.
What is the SMILES notation for 1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The canonical SMILES for 1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine is CCOCC1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1.
What is the InChIKey of 1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The InChIKey is ZEZKRXIMFKDERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-24-12-15-7-9-23(10-8-15)20-17-11-16-5-3-4-6-19(16)25-13-18(17)21-14-22-20/h3-6,14-15H,2,7-13H2,1H3.
What are the key properties of 1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine has a molecular weight of 339.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethoxymethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine is sourced from PubChem (CID 72883916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).