methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate

C15H15N3O3 — CID 10356582

IUPACmethyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate
SMILESCOC(=O)Cn1cnc2c(c1=O)CCNc1ccccc1-2
InChIInChI=1S/C15H15N3O3/c1-21-13(19)8-18-9-17-14-10-4-2-3-5-12(10)16-7-6-11(14)15(18)20/h2-5,9,16H,6-8H2,1H3
InChIKeyCDGPDXPBXMQLEV-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.05
Rot. Bonds2

About methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate

methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate (PubChem CID 10356582) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate
PubChem CID10356582
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namemethyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate
SMILESCOC(=O)Cn1cnc2c(c1=O)CCNc1ccccc1-2
InChIInChI=1S/C15H15N3O3/c1-21-13(19)8-18-9-17-14-10-4-2-3-5-12(10)16-7-6-11(14)15(18)20/h2-5,9,16H,6-8H2,1H3
InChIKeyCDGPDXPBXMQLEV-UHFFFAOYSA-N
XLogP1.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate?
The IUPAC name of methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate (CID 10356582) is methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate?
The canonical SMILES for methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate is COC(=O)Cn1cnc2c(c1=O)CCNc1ccccc1-2.
What is the InChIKey of methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate?
The InChIKey is CDGPDXPBXMQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-21-13(19)8-18-9-17-14-10-4-2-3-5-12(10)16-7-6-11(14)15(18)20/h2-5,9,16H,6-8H2,1H3.
What are the key properties of methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate?
methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate has a molecular weight of 285.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-3-yl)acetate is sourced from PubChem (CID 10356582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).