(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate

C19H14FNO5 — CID 34774957

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H14FNO5/c20-14-5-12-8-24-10-26-17(12)13(6-14)9-25-19(23)16-7-11-3-1-2-4-15(11)18(22)21-16/h1-7H,8-10H2,(H,21,22)
InChIKeyYHJGULHLTJFNPQ-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.89
Rot. Bonds3

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 34774957) has the molecular formula C19H14FNO5 and a molecular weight of 355.32 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID34774957
Molecular FormulaC19H14FNO5
Molecular Weight355.32 g/mol
Exact Mass355.09
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
SMILESO=C(OCc1cc(F)cc2c1OCOC2)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H14FNO5/c20-14-5-12-8-24-10-26-17(12)13(6-14)9-25-19(23)16-7-11-3-1-2-4-15(11)18(22)21-16/h1-7H,8-10H2,(H,21,22)
InChIKeyYHJGULHLTJFNPQ-UHFFFAOYSA-N
XLogP2.89
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate
CID 138046021
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
CID 56808457
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
CID 18169718
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 140510528
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478446
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
CID 18100030
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100305
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18099883
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477832
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 135974299
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18100022

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate (CID 34774957) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate is O=C(OCc1cc(F)cc2c1OCOC2)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is YHJGULHLTJFNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO5/c20-14-5-12-8-24-10-26-17(12)13(6-14)9-25-19(23)16-7-11-3-1-2-4-15(11)18(22)21-16/h1-7H,8-10H2,(H,21,22).
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 355.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 34774957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).