methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

C21H17ClN4O6 — CID 141227204

IUPACmethyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
SMILESCOC(=O)C12Cc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc3c(c1)NC(=O)CO3)CO2
InChIInChI=1S/C21H17ClN4O6/c1-30-19(28)21-8-11-6-12(22)2-4-14(11)18(21)25-26(10-32-21)20(29)23-13-3-5-16-15(7-13)24-17(27)9-31-16/h2-7H,8-10H2,1H3,(H,23,29)(H,24,27)
InChIKeyJDCQGYDHJVEOJK-UHFFFAOYSA-N
MW456.84 g/mol
LogP2.36
Rot. Bonds2

About methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate (PubChem CID 141227204) has the molecular formula C21H17ClN4O6 and a molecular weight of 456.84 g/mol. Its IUPAC name is methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
PubChem CID141227204
Molecular FormulaC21H17ClN4O6
Molecular Weight456.84 g/mol
Exact Mass456.08
IUPAC Namemethyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
SMILESCOC(=O)C12Cc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc3c(c1)NC(=O)CO3)CO2
InChIInChI=1S/C21H17ClN4O6/c1-30-19(28)21-8-11-6-12(22)2-4-14(11)18(21)25-26(10-32-21)20(29)23-13-3-5-16-15(7-13)24-17(27)9-31-16/h2-7H,8-10H2,1H3,(H,23,29)(H,24,27)
InChIKeyJDCQGYDHJVEOJK-UHFFFAOYSA-N
XLogP2.36
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.84
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate?
The IUPAC name of methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate (CID 141227204) is methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate is COC(=O)C12Cc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc3c(c1)NC(=O)CO3)CO2.
What is the InChIKey of methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate?
The InChIKey is JDCQGYDHJVEOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O6/c1-30-19(28)21-8-11-6-12(22)2-4-14(11)18(21)25-26(10-32-21)20(29)23-13-3-5-16-15(7-13)24-17(27)9-31-16/h2-7H,8-10H2,1H3,(H,23,29)(H,24,27).
What are the key properties of methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate?
methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate has a molecular weight of 456.84 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate is sourced from PubChem (CID 141227204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).