7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one

C23H23N3O4 — CID 15079748

IUPAC7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
SMILESCCOc1ccc(C2=NCc3nc(=O)ccn3-c3cccc(OC)c32)c(OCC)c1
InChIInChI=1S/C23H23N3O4/c1-4-29-15-9-10-16(19(13-15)30-5-2)23-22-17(7-6-8-18(22)28-3)26-12-11-21(27)25-20(26)14-24-23/h6-13H,4-5,14H2,1-3H3
InChIKeyNOZNQRKPFLPSGV-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.39
Rot. Bonds6

About 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one

7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one (PubChem CID 15079748) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one.

Molecular Properties

Compound Name7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
PubChem CID15079748
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
SMILESCCOc1ccc(C2=NCc3nc(=O)ccn3-c3cccc(OC)c32)c(OCC)c1
InChIInChI=1S/C23H23N3O4/c1-4-29-15-9-10-16(19(13-15)30-5-2)23-22-17(7-6-8-18(22)28-3)26-12-11-21(27)25-20(26)14-24-23/h6-13H,4-5,14H2,1-3H3
InChIKeyNOZNQRKPFLPSGV-UHFFFAOYSA-N
XLogP3.39
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 110536356
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CID 50928843
2-(2,4-diethoxyphenyl)-1-methyl-4,5-dihydroimidazole
CID 110540242
2,4-diethoxy-1-phenylbenzene
CID 132889855
(3Z)-3-[(2,4-diethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126117097
2-(2,4-dimethoxyphenyl)-6-(2,6-dimethoxyphenyl)pyridine
CID 90670586
1-(4-ethoxyphenyl)-2-(3-methoxyanilino)-4H-imidazol-5-one;hydrochloride
CID 171668608
1,7-diethoxynaphthalene
CID 13359547
2-[1-[3-(2,4-diethoxyphenyl)-2-pyridinyl]ethyl]isoindole-1,3-dione
CID 142665166
2-(2,4-diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11674249
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593295

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
The IUPAC name of 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one (CID 15079748) is 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one.
What is the SMILES notation for 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
The canonical SMILES for 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one is CCOc1ccc(C2=NCc3nc(=O)ccn3-c3cccc(OC)c32)c(OCC)c1.
What is the InChIKey of 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
The InChIKey is NOZNQRKPFLPSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-29-15-9-10-16(19(13-15)30-5-2)23-22-17(7-6-8-18(22)28-3)26-12-11-21(27)25-20(26)14-24-23/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one has a molecular weight of 405.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-diethoxyphenyl)-8-methoxy-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one is sourced from PubChem (CID 15079748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).