methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate

C18H14FNO5 — CID 67985532

IUPACmethyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(OCc2ccccc2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C18H14FNO5/c1-24-18(23)15-13-8-7-12(19)9-14(13)16(21)20(17(15)22)25-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
InChIKeyHRQJXECKQFEBOH-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.20
Rot. Bonds4

About methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate

methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate (PubChem CID 67985532) has the molecular formula C18H14FNO5 and a molecular weight of 343.31 g/mol. Its IUPAC name is methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate
PubChem CID67985532
Molecular FormulaC18H14FNO5
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Namemethyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(OCc2ccccc2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C18H14FNO5/c1-24-18(23)15-13-8-7-12(19)9-14(13)16(21)20(17(15)22)25-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
InChIKeyHRQJXECKQFEBOH-UHFFFAOYSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate (CID 67985532) is methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate is COC(=O)C1C(=O)N(OCc2ccccc2)C(=O)c2cc(F)ccc21.
What is the InChIKey of methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate?
The InChIKey is HRQJXECKQFEBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO5/c1-24-18(23)15-13-8-7-12(19)9-14(13)16(21)20(17(15)22)25-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3.
What are the key properties of methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate?
methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate has a molecular weight of 343.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 67985532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).