methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate

C16H16FNO4 — CID 25227769

IUPACmethyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate
SMILESCOC(=O)[C@]1(C)c2ccc(F)cc2C[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C16H16FNO4/c1-16(15(21)22-3)11-5-4-9(17)6-8(11)7-10-12(16)14(20)18(2)13(10)19/h4-6,10,12H,7H2,1-3H3/t10-,12+,16-/m1/s1
InChIKeyKCSLYIBJYGMVJG-RSAASHCRSA-N
MW305.31 g/mol
LogP1.04
Rot. Bonds1

About methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate

methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate (PubChem CID 25227769) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate
PubChem CID25227769
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Namemethyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate
SMILESCOC(=O)[C@]1(C)c2ccc(F)cc2C[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C16H16FNO4/c1-16(15(21)22-3)11-5-4-9(17)6-8(11)7-10-12(16)14(20)18(2)13(10)19/h4-6,10,12H,7H2,1-3H3/t10-,12+,16-/m1/s1
InChIKeyKCSLYIBJYGMVJG-RSAASHCRSA-N
XLogP1.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate?
The IUPAC name of methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate (CID 25227769) is methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate.
What is the SMILES notation for methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate?
The canonical SMILES for methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate is COC(=O)[C@]1(C)c2ccc(F)cc2C[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate?
The InChIKey is KCSLYIBJYGMVJG-RSAASHCRSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-16(15(21)22-3)11-5-4-9(17)6-8(11)7-10-12(16)14(20)18(2)13(10)19/h4-6,10,12H,7H2,1-3H3/t10-,12+,16-/m1/s1.
What are the key properties of methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate?
methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate is sourced from PubChem (CID 25227769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).