ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate

C18H15F4N3O5 — CID 57152812

IUPACethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=O)N=C(CC(=O)OCC)C(F)(F)F)cc21
InChIInChI=1S/C18H15F4N3O5/c1-3-5-25-12-7-11(10(19)6-13(12)30-9-15(25)26)23-17(28)24-14(18(20,21)22)8-16(27)29-4-2/h1,6-7H,4-5,8-9H2,2H3,(H,23,28)
InChIKeyGASDDPQPMQTYDN-UHFFFAOYSA-N
MW429.33 g/mol
LogP2.67
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate

ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate (PubChem CID 57152812) has the molecular formula C18H15F4N3O5 and a molecular weight of 429.33 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate
PubChem CID57152812
Molecular FormulaC18H15F4N3O5
Molecular Weight429.33 g/mol
Exact Mass429.09
IUPAC Nameethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=O)N=C(CC(=O)OCC)C(F)(F)F)cc21
InChIInChI=1S/C18H15F4N3O5/c1-3-5-25-12-7-11(10(19)6-13(12)30-9-15(25)26)23-17(28)24-14(18(20,21)22)8-16(27)29-4-2/h1,6-7H,4-5,8-9H2,2H3,(H,23,28)
InChIKeyGASDDPQPMQTYDN-UHFFFAOYSA-N
XLogP2.67
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate (CID 57152812) is ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate is C#CCN1C(=O)COc2cc(F)c(NC(=O)N=C(CC(=O)OCC)C(F)(F)F)cc21.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate?
The InChIKey is GASDDPQPMQTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O5/c1-3-5-25-12-7-11(10(19)6-13(12)30-9-15(25)26)23-17(28)24-14(18(20,21)22)8-16(27)29-4-2/h1,6-7H,4-5,8-9H2,2H3,(H,23,28).
What are the key properties of ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate?
ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate has a molecular weight of 429.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate is sourced from PubChem (CID 57152812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).