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

C22H26N4O2 — CID 72903897

IUPAC[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1)N1CCCC1
InChIInChI=1S/C22H26N4O2/c27-22(26-9-3-4-10-26)16-7-11-25(12-8-16)21-18-13-17-5-1-2-6-20(17)28-14-19(18)23-15-24-21/h1-2,5-6,15-16H,3-4,7-14H2
InChIKeyUPVOMYAYQHASLM-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.80
Rot. Bonds2

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

[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 72903897) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID72903897
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1)N1CCCC1
InChIInChI=1S/C22H26N4O2/c27-22(26-9-3-4-10-26)16-7-11-25(12-8-16)21-18-13-17-5-1-2-6-20(17)28-14-19(18)23-15-24-21/h1-2,5-6,15-16H,3-4,7-14H2
InChIKeyUPVOMYAYQHASLM-UHFFFAOYSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone 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 [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 72903897) is [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(c2ncnc3c2Cc2ccccc2OC3)CC1)N1CCCC1.
What is the InChIKey of [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UPVOMYAYQHASLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c27-22(26-9-3-4-10-26)16-7-11-25(12-8-16)21-18-13-17-5-1-2-6-20(17)28-14-19(18)23-15-24-21/h1-2,5-6,15-16H,3-4,7-14H2.
What are the key properties of [1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 378.48 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 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-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 72903897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).