1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione

C27H21N3O4 — CID 66502478

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc3c(c2)OCCCO3)c2nccc(-c3ccc4ccccc4c3)c12
InChIInChI=1S/C27H21N3O4/c31-26-24-21(20-8-7-18-4-1-2-5-19(18)15-20)10-11-28-25(24)30(27(32)29-26)16-17-6-9-22-23(14-17)34-13-3-12-33-22/h1-2,4-11,14-15H,3,12-13,16H2,(H,29,31,32)
InChIKeyYPEPHZFWQKOTEF-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.11
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 66502478) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID66502478
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc3c(c2)OCCCO3)c2nccc(-c3ccc4ccccc4c3)c12
InChIInChI=1S/C27H21N3O4/c31-26-24-21(20-8-7-18-4-1-2-5-19(18)15-20)10-11-28-25(24)30(27(32)29-26)16-17-6-9-22-23(14-17)34-13-3-12-33-22/h1-2,4-11,14-15H,3,12-13,16H2,(H,29,31,32)
InChIKeyYPEPHZFWQKOTEF-UHFFFAOYSA-N
XLogP4.11
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 40900457
5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17160095
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
CID 112558898
2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one
CID 10180746
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
CID 24558134
1-ethyl-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17160078
1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 154925268
1-butyl-5-(3,4-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17148094
5-(1,3-benzodioxol-5-yl)-2-morpholin-4-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135645683
3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
CID 166452094

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione (CID 66502478) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccc3c(c2)OCCCO3)c2nccc(-c3ccc4ccccc4c3)c12.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YPEPHZFWQKOTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c31-26-24-21(20-8-7-18-4-1-2-5-19(18)15-20)10-11-28-25(24)30(27(32)29-26)16-17-6-9-22-23(14-17)34-13-3-12-33-22/h1-2,4-11,14-15H,3,12-13,16H2,(H,29,31,32).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 451.48 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 66502478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).