2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide

C15H14ClN3O3 — CID 29368491

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ncccn1
InChIInChI=1S/C15H14ClN3O3/c16-11-7-10(8-12-14(11)22-6-2-5-21-12)9-13(20)19-15-17-3-1-4-18-15/h1,3-4,7-8H,2,5-6,9H2,(H,17,18,19,20)
InChIKeyGAEXXCKWVQQBBE-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.47
Rot. Bonds3

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide (PubChem CID 29368491) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide
PubChem CID29368491
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ncccn1
InChIInChI=1S/C15H14ClN3O3/c16-11-7-10(8-12-14(11)22-6-2-5-21-12)9-13(20)19-15-17-3-1-4-18-15/h1,3-4,7-8H,2,5-6,9H2,(H,17,18,19,20)
InChIKeyGAEXXCKWVQQBBE-UHFFFAOYSA-N
XLogP2.47
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide (CID 29368491) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ncccn1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide?
The InChIKey is GAEXXCKWVQQBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c16-11-7-10(8-12-14(11)22-6-2-5-21-12)9-13(20)19-15-17-3-1-4-18-15/h1,3-4,7-8H,2,5-6,9H2,(H,17,18,19,20).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide has a molecular weight of 319.75 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 29368491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).