ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate

C17H16N2O4 — CID 11709391

IUPACethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N2C(=O)C=Cc3ccccc3C12
InChIInChI=1S/C17H16N2O4/c1-3-23-16(21)14-10(2)18-17(22)19-13(20)9-8-11-6-4-5-7-12(11)15(14)19/h4-9,15H,3H2,1-2H3,(H,18,22)
InChIKeyILWCJHCKDWLBSZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.14
Rot. Bonds2

About ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate

ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate (PubChem CID 11709391) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate
PubChem CID11709391
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Nameethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N2C(=O)C=Cc3ccccc3C12
InChIInChI=1S/C17H16N2O4/c1-3-23-16(21)14-10(2)18-17(22)19-13(20)9-8-11-6-4-5-7-12(11)15(14)19/h4-9,15H,3H2,1-2H3,(H,18,22)
InChIKeyILWCJHCKDWLBSZ-UHFFFAOYSA-N
XLogP2.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-4-oxo-3,11b-dihydropyrimido[1,6-c]quinazoline-1-carboxylate
CID 102048993
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
ethyl 3-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 2853358
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258
ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488606
ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
CID 46928438
ethyl 11-chloro-2-methyl-4,7-dioxo-6,11b-dihydro-3H-pyrimido[6,1-a]isoquinoline-1-carboxylate
CID 56838344
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610
ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
2-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-N-hydroxybenzeneamine oxide
CID 163170061
2-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163170059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate (CID 11709391) is ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate is CCOC(=O)C1=C(C)NC(=O)N2C(=O)C=Cc3ccccc3C12.
What is the InChIKey of ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate?
The InChIKey is ILWCJHCKDWLBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-3-23-16(21)14-10(2)18-17(22)19-13(20)9-8-11-6-4-5-7-12(11)15(14)19/h4-9,15H,3H2,1-2H3,(H,18,22).
What are the key properties of ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate?
ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4,6-dioxo-3,12b-dihydropyrimido[6,1-a][2]benzazepine-1-carboxylate is sourced from PubChem (CID 11709391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).