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

C20H24N4O2 — CID 97285677

IUPAC3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
SMILESNC(=O)CC[C@H]1CCCN(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)/t14-/m1/s1
InChIKeyZNESZMUPAAEYGU-CQSZACIVSA-N
MW352.44 g/mol
LogP2.44
Rot. Bonds4

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

3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide (PubChem CID 97285677) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
PubChem CID97285677
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide
SMILESNC(=O)CC[C@H]1CCCN(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)/t14-/m1/s1
InChIKeyZNESZMUPAAEYGU-CQSZACIVSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide (CID 97285677) is 3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide is NC(=O)CC[C@H]1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1.
What is the InChIKey of 3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is ZNESZMUPAAEYGU-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of 3-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide?
3-[(3R)-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-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 97285677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).