N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide

C25H27N3O4 — CID 135992538

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
SMILESCC(C)C(NC(=O)Cc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H27N3O4/c1-16(2)25(18-9-10-20-21(13-18)32-12-6-11-31-20)28-24(30)15-22-26-19(14-23(29)27-22)17-7-4-3-5-8-17/h3-5,7-10,13-14,16,25H,6,11-12,15H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyZWGANYXMMHYTDF-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.65
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide (PubChem CID 135992538) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
PubChem CID135992538
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
SMILESCC(C)C(NC(=O)Cc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H27N3O4/c1-16(2)25(18-9-10-20-21(13-18)32-12-6-11-31-20)28-24(30)15-22-26-19(14-23(29)27-22)17-7-4-3-5-8-17/h3-5,7-10,13-14,16,25H,6,11-12,15H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyZWGANYXMMHYTDF-UHFFFAOYSA-N
XLogP3.65
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
CID 135992534
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135717649
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 42941035
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 40751497
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55580756
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
2-(1,2-benzoxazol-3-yl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9258691
3-(1H-benzimidazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]propanamide
CID 42926832
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24579327
2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide
CID 42896332

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide (CID 135992538) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide is CC(C)C(NC(=O)Cc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide?
The InChIKey is ZWGANYXMMHYTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16(2)25(18-9-10-20-21(13-18)32-12-6-11-31-20)28-24(30)15-22-26-19(14-23(29)27-22)17-7-4-3-5-8-17/h3-5,7-10,13-14,16,25H,6,11-12,15H2,1-2H3,(H,28,30)(H,26,27,29).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide is sourced from PubChem (CID 135992538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).