N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide

C18H16N4O4 — CID 18147630

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2ncccc2c1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H16N4O4/c23-16(10-22-11-20-17-13(18(22)24)3-1-6-19-17)21-12-4-5-14-15(9-12)26-8-2-7-25-14/h1,3-6,9,11H,2,7-8,10H2,(H,21,23)
InChIKeyYWYOXLOWOYQHJL-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.59
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 18147630) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID18147630
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2ncccc2c1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H16N4O4/c23-16(10-22-11-20-17-13(18(22)24)3-1-6-19-17)21-12-4-5-14-15(9-12)26-8-2-7-25-14/h1,3-6,9,11H,2,7-8,10H2,(H,21,23)
InChIKeyYWYOXLOWOYQHJL-UHFFFAOYSA-N
XLogP1.59
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 714396
N-(3-chlorophenyl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18165532
N-(4-tert-butylphenyl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18165506
N-(4-ethylphenyl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18165534
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4112311
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 22108544
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784906
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4911549
2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trichlorophenyl)acetamide
CID 18165522
N-(1,3-benzodioxol-5-yl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 3237029
N-(2-methylphenyl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18165508
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933920

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide (CID 18147630) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2ncccc2c1=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is YWYOXLOWOYQHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-16(10-22-11-20-17-13(18(22)24)3-1-6-19-17)21-12-4-5-14-15(9-12)26-8-2-7-25-14/h1,3-6,9,11H,2,7-8,10H2,(H,21,23).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 352.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 18147630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).