5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one

C19H16F2N2O3 — CID 129114563

IUPAC5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one
SMILESCOc1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1C(C)N
InChIInChI=1S/C19H16F2N2O3/c1-9(22)15-14(26-2)8-13(20)16(17(15)21)18(24)11-4-3-5-12-10(11)6-7-23-19(12)25/h3-9H,22H2,1-2H3,(H,23,25)
InChIKeyCKPKRHFEWRPBBV-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.07
Rot. Bonds4

About 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one

5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one (PubChem CID 129114563) has the molecular formula C19H16F2N2O3 and a molecular weight of 358.34 g/mol. Its IUPAC name is 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one
PubChem CID129114563
Molecular FormulaC19H16F2N2O3
Molecular Weight358.34 g/mol
Exact Mass358.11
IUPAC Name5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one
SMILESCOc1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1C(C)N
InChIInChI=1S/C19H16F2N2O3/c1-9(22)15-14(26-2)8-13(20)16(17(15)21)18(24)11-4-3-5-12-10(11)6-7-23-19(12)25/h3-9H,22H2,1-2H3,(H,23,25)
InChIKeyCKPKRHFEWRPBBV-UHFFFAOYSA-N
XLogP3.07
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride
CID 129114132
(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide
CID 129114064
1-[3-(1-ethoxyisoquinoline-5-carbonyl)-2,4-difluoro-6-methoxyphenyl]ethylcarbamic acid
CID 129114089
2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide
CID 129114020
2-[[4,6-difluoro-5-(1-oxo-2H-isoquinoline-5-carbonyl)-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 129114142
5-[5-[(1R)-1-aminoethyl]-3,4-dihydro-2H-chromene-8-carbonyl]-2H-isoquinolin-1-one
CID 129114009
(4-fluoronaphthalen-1-yl)-(7-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 19366786
7-fluoro-5-methoxy-2H-isoquinolin-1-one
CID 71742702
(2-methoxyphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338564
(2,6-dimethoxyphenyl)-(2,4,5-trifluorophenyl)methanone
CID 103301259
2-amino-1-(2-fluoro-6-methoxyphenyl)propan-1-one
CID 83808441
(4-chloro-2-fluorophenyl)-(2,6-dimethoxyphenyl)methanone
CID 116809979

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one (CID 129114563) is 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one is COc1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1C(C)N.
What is the InChIKey of 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one?
The InChIKey is CKPKRHFEWRPBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3/c1-9(22)15-14(26-2)8-13(20)16(17(15)21)18(24)11-4-3-5-12-10(11)6-7-23-19(12)25/h3-9H,22H2,1-2H3,(H,23,25).
What are the key properties of 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one?
5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one has a molecular weight of 358.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 129114563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).