[2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate

C25H22F3NO7 — CID 87941017

IUPAC[2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCOc1cc2c(CC(=O)OC(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C25H22F3NO7/c1-13(2)35-16-7-5-6-14(8-16)23(31)22-18-11-20(34-4)19(33-3)10-17(18)15(12-29-22)9-21(30)36-24(32)25(26,27)28/h5-8,10-13H,9H2,1-4H3
InChIKeyDESFPCCTPWOJEG-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.44
Rot. Bonds8

About [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate

[2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87941017) has the molecular formula C25H22F3NO7 and a molecular weight of 505.45 g/mol. Its IUPAC name is [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87941017
Molecular FormulaC25H22F3NO7
Molecular Weight505.45 g/mol
Exact Mass505.13
IUPAC Name[2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCOc1cc2c(CC(=O)OC(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C25H22F3NO7/c1-13(2)35-16-7-5-6-14(8-16)23(31)22-18-11-20(34-4)19(33-3)10-17(18)15(12-29-22)9-21(30)36-24(32)25(26,27)28/h5-8,10-13H,9H2,1-4H3
InChIKeyDESFPCCTPWOJEG-UHFFFAOYSA-N
XLogP4.44
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate (CID 87941017) is [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate is COc1cc2c(CC(=O)OC(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.
What is the InChIKey of [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is DESFPCCTPWOJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO7/c1-13(2)35-16-7-5-6-14(8-16)23(31)22-18-11-20(34-4)19(33-3)10-17(18)15(12-29-22)9-21(30)36-24(32)25(26,27)28/h5-8,10-13H,9H2,1-4H3.
What are the key properties of [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 505.45 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87941017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).