4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C15H15N3O3 — CID 3873365

IUPAC4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESO=c1nc2c(c(-c3ccc4c(c3)OCO4)[nH]1)CCCCN2
InChIInChI=1S/C15H15N3O3/c19-15-17-13(10-3-1-2-6-16-14(10)18-15)9-4-5-11-12(7-9)21-8-20-11/h4-5,7H,1-3,6,8H2,(H2,16,17,18,19)
InChIKeyIOMYHMQXMFLLJG-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.91
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 3873365) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID3873365
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESO=c1nc2c(c(-c3ccc4c(c3)OCO4)[nH]1)CCCCN2
InChIInChI=1S/C15H15N3O3/c19-15-17-13(10-3-1-2-6-16-14(10)18-15)9-4-5-11-12(7-9)21-8-20-11/h4-5,7H,1-3,6,8H2,(H2,16,17,18,19)
InChIKeyIOMYHMQXMFLLJG-UHFFFAOYSA-N
XLogP1.91
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one with MolForge

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Related Compounds

4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4263937
4-[3-(dimethylamino)phenyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3585379
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5124169
4-[(4-methoxyphenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 3993026
6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 801338
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 156589446
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
5-(1,3-benzodioxol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 40900457
10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
CID 988683
[2-(1,3-benzodioxol-5-yl)-6-ethyl-5-methylpyrimidin-4-yl]hydrazine
CID 63560457
2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-h]isoquinolin-4-one
CID 158543819

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 3873365) is 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is O=c1nc2c(c(-c3ccc4c(c3)OCO4)[nH]1)CCCCN2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is IOMYHMQXMFLLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-15-17-13(10-3-1-2-6-16-14(10)18-15)9-4-5-11-12(7-9)21-8-20-11/h4-5,7H,1-3,6,8H2,(H2,16,17,18,19).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 285.30 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 3873365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).