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

C23H20ClFN4O6 — CID 141227203

IUPACmethyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-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)Nc1cc3c(cc1F)OC(C)C(=O)N3C)CO2
InChIInChI=1S/C23H20ClFN4O6/c1-11-20(30)28(2)17-8-16(15(25)7-18(17)35-11)26-22(32)29-10-34-23(21(31)33-3)9-12-6-13(24)4-5-14(12)19(23)27-29/h4-8,11H,9-10H2,1-3H3,(H,26,32)
InChIKeyJIDSFOICFKIMBM-UHFFFAOYSA-N
MW502.89 g/mol
LogP2.92
Rot. Bonds2

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

methyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate (PubChem CID 141227203) has the molecular formula C23H20ClFN4O6 and a molecular weight of 502.89 g/mol. Its IUPAC name is methyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-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-[(7-fluoro-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
PubChem CID141227203
Molecular FormulaC23H20ClFN4O6
Molecular Weight502.89 g/mol
Exact Mass502.11
IUPAC Namemethyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-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)Nc1cc3c(cc1F)OC(C)C(=O)N3C)CO2
InChIInChI=1S/C23H20ClFN4O6/c1-11-20(30)28(2)17-8-16(15(25)7-18(17)35-11)26-22(32)29-10-34-23(21(31)33-3)9-12-6-13(24)4-5-14(12)19(23)27-29/h4-8,11H,9-10H2,1-3H3,(H,26,32)
InChIKeyJIDSFOICFKIMBM-UHFFFAOYSA-N
XLogP2.92
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.89
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-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-[(7-fluoro-2,4-dimethyl-3-oxo-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-[(7-fluoro-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate (CID 141227203) is methyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-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-[(7-fluoro-2,4-dimethyl-3-oxo-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-[(7-fluoro-2,4-dimethyl-3-oxo-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)Nc1cc3c(cc1F)OC(C)C(=O)N3C)CO2.
What is the InChIKey of methyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate?
The InChIKey is JIDSFOICFKIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O6/c1-11-20(30)28(2)17-8-16(15(25)7-18(17)35-11)26-22(32)29-10-34-23(21(31)33-3)9-12-6-13(24)4-5-14(12)19(23)27-29/h4-8,11H,9-10H2,1-3H3,(H,26,32).
What are the key properties of methyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate?
methyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate has a molecular weight of 502.89 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[(7-fluoro-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate is sourced from PubChem (CID 141227203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).