1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid

C22H21FN2O4 — CID 118326162

IUPAC1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid
SMILESCCOc1nccc2c(C(=O)c3ccc(C(C)NC(=O)O)c(C)c3F)cccc12
InChIInChI=1S/C22H21FN2O4/c1-4-29-21-17-7-5-6-16(15(17)10-11-24-21)20(26)18-9-8-14(12(2)19(18)23)13(3)25-22(27)28/h5-11,13,25H,4H2,1-3H3,(H,27,28)
InChIKeyHBVUPISEPIEBDJ-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.64
Rot. Bonds6

About 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid

1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid (PubChem CID 118326162) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid
PubChem CID118326162
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid
SMILESCCOc1nccc2c(C(=O)c3ccc(C(C)NC(=O)O)c(C)c3F)cccc12
InChIInChI=1S/C22H21FN2O4/c1-4-29-21-17-7-5-6-16(15(17)10-11-24-21)20(26)18-9-8-14(12(2)19(18)23)13(3)25-22(27)28/h5-11,13,25H,4H2,1-3H3,(H,27,28)
InChIKeyHBVUPISEPIEBDJ-UHFFFAOYSA-N
XLogP4.64
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-(ethylcarbamoyl) benzyl)-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 129159093
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181
US9914740, VIII-8
CID 121363547
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 121363564
(S)-4-Carbamoyl-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10574795
US9914740, VIII-18
CID 121363751
US9914740, VII-6
CID 129159105
N-[(3-fluoro-4-methoxyphenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
CID 56672407
2,2-Dimethyl-3-[[5-[4-(naphthalene-2-carbonylamino)phenyl]-2-pyridinyl]oxy]propanoic acid
CID 56950373

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid?
The IUPAC name of 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid (CID 118326162) is 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid.
What is the SMILES notation for 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid?
The canonical SMILES for 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid is CCOc1nccc2c(C(=O)c3ccc(C(C)NC(=O)O)c(C)c3F)cccc12.
What is the InChIKey of 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid?
The InChIKey is HBVUPISEPIEBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-4-29-21-17-7-5-6-16(15(17)10-11-24-21)20(26)18-9-8-14(12(2)19(18)23)13(3)25-22(27)28/h5-11,13,25H,4H2,1-3H3,(H,27,28).
What are the key properties of 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid?
1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid has a molecular weight of 396.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethylcarbamic acid is sourced from PubChem (CID 118326162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).