1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone

C17H19N3O2 — CID 97404764

IUPAC1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone
SMILESCc1ncnc2c1CCN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C17H19N3O2/c1-13-15-7-9-20(10-8-16(15)19-12-18-13)17(21)11-22-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3
InChIKeyITPBJDXFMYULBS-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.79
Rot. Bonds3

About 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone

1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone (PubChem CID 97404764) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone
PubChem CID97404764
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone
SMILESCc1ncnc2c1CCN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C17H19N3O2/c1-13-15-7-9-20(10-8-16(15)19-12-18-13)17(21)11-22-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3
InChIKeyITPBJDXFMYULBS-UHFFFAOYSA-N
XLogP1.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone with MolForge

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
6-[4-(2-phenoxyacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971618
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
1-[2-(2-hydroxyethyl)-3-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone
CID 121435105
1-(4-methylphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110366355
1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-(4-methoxyphenoxy)ethanone
CID 90620979
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone?
The IUPAC name of 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone (CID 97404764) is 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone is Cc1ncnc2c1CCN(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone?
The InChIKey is ITPBJDXFMYULBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-13-15-7-9-20(10-8-16(15)19-12-18-13)17(21)11-22-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3.
What are the key properties of 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone?
1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone has a molecular weight of 297.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone is sourced from PubChem (CID 97404764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).