methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate

C18H21FN2O6 — CID 14648659

IUPACmethyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1cc2c(cc1F)OCC(=O)N2C(C)C)C(=O)OC
InChIInChI=1S/C18H21FN2O6/c1-9(2)16(17(23)25-5)27-18(24)20-12-7-13-14(6-11(12)19)26-8-15(22)21(13)10(3)4/h6-7,10,16H,1,8H2,2-5H3,(H,20,24)
InChIKeyIDBXIWOKICAJOS-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate

methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate (PubChem CID 14648659) has the molecular formula C18H21FN2O6 and a molecular weight of 380.37 g/mol. Its IUPAC name is methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate
PubChem CID14648659
Molecular FormulaC18H21FN2O6
Molecular Weight380.37 g/mol
Exact Mass380.14
IUPAC Namemethyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1cc2c(cc1F)OCC(=O)N2C(C)C)C(=O)OC
InChIInChI=1S/C18H21FN2O6/c1-9(2)16(17(23)25-5)27-18(24)20-12-7-13-14(6-11(12)19)26-8-15(22)21(13)10(3)4/h6-7,10,16H,1,8H2,2-5H3,(H,20,24)
InChIKeyIDBXIWOKICAJOS-UHFFFAOYSA-N
XLogP2.63
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate?
The IUPAC name of methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate (CID 14648659) is methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate.
What is the SMILES notation for methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate?
The canonical SMILES for methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate is C=C(C)C(OC(=O)Nc1cc2c(cc1F)OCC(=O)N2C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate?
The InChIKey is IDBXIWOKICAJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O6/c1-9(2)16(17(23)25-5)27-18(24)20-12-7-13-14(6-11(12)19)26-8-15(22)21(13)10(3)4/h6-7,10,16H,1,8H2,2-5H3,(H,20,24).
What are the key properties of methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate?
methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate has a molecular weight of 380.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-fluoro-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)carbamoyloxy]-3-methylbut-3-enoate is sourced from PubChem (CID 14648659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).