methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate

C18H15N3O5 — CID 154852074

IUPACmethyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2nc3cc4c(cc3c(=O)[nH]2)OCCCO4)c1
InChIInChI=1S/C18H15N3O5/c1-24-18(23)10-3-4-19-13(7-10)16-20-12-9-15-14(25-5-2-6-26-15)8-11(12)17(22)21-16/h3-4,7-9H,2,5-6H2,1H3,(H,20,21,22)
InChIKeyZLLKJYRAXHKAKX-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.93
Rot. Bonds2

About methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate

methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate (PubChem CID 154852074) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate
PubChem CID154852074
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Namemethyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2nc3cc4c(cc3c(=O)[nH]2)OCCCO4)c1
InChIInChI=1S/C18H15N3O5/c1-24-18(23)10-3-4-19-13(7-10)16-20-12-9-15-14(25-5-2-6-26-15)8-11(12)17(22)21-16/h3-4,7-9H,2,5-6H2,1H3,(H,20,21,22)
InChIKeyZLLKJYRAXHKAKX-UHFFFAOYSA-N
XLogP1.93
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135925812
methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate
CID 168552709
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
methyl 2-(4,6-dichloropyrimidin-2-yl)pyridine-4-carboxylate
CID 131839676
methyl 2-anthracen-9-ylpyridine-4-carboxylate
CID 170699515
methyl 2-(2-hydroxycyclohexen-1-yl)pyridine-4-carboxylate
CID 4736758
8-(4-methoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
CID 18073731
methyl 2-(1H-pyrazol-4-yl)pyridine-4-carboxylate
CID 170171280
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
methyl 1-bromoisoquinoline-6-carboxylate
CID 82571453
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate
CID 167803822
methyl 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate (CID 154852074) is methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate is COC(=O)c1ccnc(-c2nc3cc4c(cc3c(=O)[nH]2)OCCCO4)c1.
What is the InChIKey of methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate?
The InChIKey is ZLLKJYRAXHKAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-24-18(23)10-3-4-19-13(7-10)16-20-12-9-15-14(25-5-2-6-26-15)8-11(12)17(22)21-16/h3-4,7-9H,2,5-6H2,1H3,(H,20,21,22).
What are the key properties of methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate?
methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-3,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazolin-2-yl)pyridine-4-carboxylate is sourced from PubChem (CID 154852074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).