2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate

C22H20F2N2O4 — CID 118326163

IUPAC2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C)c(CCOC(N)=O)c3F)cccc12
InChIInChI=1S/C22H20F2N2O4/c1-3-29-21-16-6-4-5-15(14(16)7-9-26-21)20(27)18-17(23)11-12(2)13(19(18)24)8-10-30-22(25)28/h4-7,9,11H,3,8,10H2,1-2H3,(H2,25,28)
InChIKeyPABMALLHMMDVNP-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.09
Rot. Bonds7

About 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate

2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate (PubChem CID 118326163) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate.

Molecular Properties

Compound Name2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate
PubChem CID118326163
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate
SMILESCCOc1nccc2c(C(=O)c3c(F)cc(C)c(CCOC(N)=O)c3F)cccc12
InChIInChI=1S/C22H20F2N2O4/c1-3-29-21-16-6-4-5-15(14(16)7-9-26-21)20(27)18-17(23)11-12(2)13(19(18)24)8-10-30-22(25)28/h4-7,9,11H,3,8,10H2,1-2H3,(H2,25,28)
InChIKeyPABMALLHMMDVNP-UHFFFAOYSA-N
XLogP4.09
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Methoxyphenyl)(3-pyridin-3-yl-naphthalen-2-yl)methanone
CID 25129462
(3-Fluoro-4-methoxyphenyl)(3-pyridin-3-yl-naphthalen-2-yl)-methanone
CID 25129463
N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide
CID 50923583
US9914740, VII-4
CID 117804751
N-(3,5-difluoro-benzyl)-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 121363505
N-(4-fluoro-3-(2-hydroxy-2-methyl-propylcarbamoyl) benzyl)-6H-isochromeno
CID 129159101
US9914740, VII-8
CID 129159111
N-isopropyl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214211
N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214266
US11845730, Example 80
CID 165143798
US11845730, Example 60
CID 165143813
US11845730, Example 34
CID 165144001

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate?
The IUPAC name of 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate (CID 118326163) is 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate.
What is the SMILES notation for 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate?
The canonical SMILES for 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate is CCOc1nccc2c(C(=O)c3c(F)cc(C)c(CCOC(N)=O)c3F)cccc12.
What is the InChIKey of 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate?
The InChIKey is PABMALLHMMDVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-3-29-21-16-6-4-5-15(14(16)7-9-26-21)20(27)18-17(23)11-12(2)13(19(18)24)8-10-30-22(25)28/h4-7,9,11H,3,8,10H2,1-2H3,(H2,25,28).
What are the key properties of 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate?
2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate has a molecular weight of 414.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methylphenyl]ethyl carbamate is sourced from PubChem (CID 118326163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).