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

C18H20N4O2 — CID 72898220

IUPAC1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C18H20N4O2/c19-17(23)13-5-3-7-22(9-13)18-14-8-12-4-1-2-6-16(12)24-10-15(14)20-11-21-18/h1-2,4,6,11,13H,3,5,7-10H2,(H2,19,23)
InChIKeyKCGIAXUJGZUBRD-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.66
Rot. Bonds2

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

1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide (PubChem CID 72898220) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide
PubChem CID72898220
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C18H20N4O2/c19-17(23)13-5-3-7-22(9-13)18-14-8-12-4-1-2-6-16(12)24-10-15(14)20-11-21-18/h1-2,4,6,11,13H,3,5,7-10H2,(H2,19,23)
InChIKeyKCGIAXUJGZUBRD-UHFFFAOYSA-N
XLogP1.66
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.66
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)piperidine-3-carboxamide?
The IUPAC name of 1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide (CID 72898220) is 1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide is NC(=O)C1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1.
What is the InChIKey of 1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide?
The InChIKey is KCGIAXUJGZUBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c19-17(23)13-5-3-7-22(9-13)18-14-8-12-4-1-2-6-16(12)24-10-15(14)20-11-21-18/h1-2,4,6,11,13H,3,5,7-10H2,(H2,19,23).
What are the key properties of 1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide?
1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidine-3-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 1.66, 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)piperidine-3-carboxamide is sourced from PubChem (CID 72898220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).