1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid

C22H19F2NO6 — CID 11475942

IUPAC1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3c(F)ccc(OC(C)C)c3F)c2cc1OC
InChIInChI=1S/C22H19F2NO6/c1-10(2)31-15-6-5-14(23)18(19(15)24)21(26)20-12-8-17(30-4)16(29-3)7-11(12)13(9-25-20)22(27)28/h5-10H,1-4H3,(H,27,28)
InChIKeyDFXZMNWKMLDTPG-UHFFFAOYSA-N
MW431.39 g/mol
LogP4.25
Rot. Bonds7

About 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid

1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid (PubChem CID 11475942) has the molecular formula C22H19F2NO6 and a molecular weight of 431.39 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
PubChem CID11475942
Molecular FormulaC22H19F2NO6
Molecular Weight431.39 g/mol
Exact Mass431.12
IUPAC Name1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3c(F)ccc(OC(C)C)c3F)c2cc1OC
InChIInChI=1S/C22H19F2NO6/c1-10(2)31-15-6-5-14(23)18(19(15)24)21(26)20-12-8-17(30-4)16(29-3)7-11(12)13(9-25-20)22(27)28/h5-10H,1-4H3,(H,27,28)
InChIKeyDFXZMNWKMLDTPG-UHFFFAOYSA-N
XLogP4.25
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The IUPAC name of 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid (CID 11475942) is 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid is COc1cc2c(C(=O)O)cnc(C(=O)c3c(F)ccc(OC(C)C)c3F)c2cc1OC.
What is the InChIKey of 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The InChIKey is DFXZMNWKMLDTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO6/c1-10(2)31-15-6-5-14(23)18(19(15)24)21(26)20-12-8-17(30-4)16(29-3)7-11(12)13(9-25-20)22(27)28/h5-10H,1-4H3,(H,27,28).
What are the key properties of 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid has a molecular weight of 431.39 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-propan-2-yloxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid is sourced from PubChem (CID 11475942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).