7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane

C25H28Cl2FN3O5 — CID 176997041

IUPAC7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCC(c2c(F)ccc(Cl)c2Cl)C1.CC.Nc1ccc2ccn(C(O)(O)O)c(=O)c2c1
InChIInChI=1S/C13H12Cl2FNO.C10H10N2O4.C2H6/c1-2-11(18)17-6-5-8(7-17)12-10(16)4-3-9(14)13(12)15;11-7-2-1-6-3-4-12(10(14,15)16)9(13)8(6)5-7;1-2/h2-4,8H,1,5-7H2;1-5,14-16H,11H2;1-2H3
InChIKeyBHJLWWIMJJDAST-UHFFFAOYSA-N
MW540.42 g/mol
LogP3.79
Rot. Bonds3

About 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane

7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane (PubChem CID 176997041) has the molecular formula C25H28Cl2FN3O5 and a molecular weight of 540.42 g/mol. Its IUPAC name is 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
PubChem CID176997041
Molecular FormulaC25H28Cl2FN3O5
Molecular Weight540.42 g/mol
Exact Mass539.14
IUPAC Name7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCC(c2c(F)ccc(Cl)c2Cl)C1.CC.Nc1ccc2ccn(C(O)(O)O)c(=O)c2c1
InChIInChI=1S/C13H12Cl2FNO.C10H10N2O4.C2H6/c1-2-11(18)17-6-5-8(7-17)12-10(16)4-3-9(14)13(12)15;11-7-2-1-6-3-4-12(10(14,15)16)9(13)8(6)5-7;1-2/h2-4,8H,1,5-7H2;1-5,14-16H,11H2;1-2H3
InChIKeyBHJLWWIMJJDAST-UHFFFAOYSA-N
XLogP3.79
TPSA129.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(3R)-3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]but-2-en-1-one
CID 176997121
6-fluoro-1-methyl-7-(1-prop-2-enoylpyrrolidin-3-yl)-2-(trifluoromethyl)-3H-indene-4-carboxamide
CID 152987796
1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175740466
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 22400322
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167487871
1-[4-[4-(6,7-dichloroindol-1-yl)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 146475759
12-amino-8-(3-chloro-4-fluorophenyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
CID 165092427
6-chloro-1-(cyclopropylmethyl)-7-(2-fluoro-6-methylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-one
CID 135165609
2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene
CID 176997283
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167563166
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-chloro-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177022895

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane (CID 176997041) is 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCC(c2c(F)ccc(Cl)c2Cl)C1.CC.Nc1ccc2ccn(C(O)(O)O)c(=O)c2c1.
What is the InChIKey of 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is BHJLWWIMJJDAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FNO.C10H10N2O4.C2H6/c1-2-11(18)17-6-5-8(7-17)12-10(16)4-3-9(14)13(12)15;11-7-2-1-6-3-4-12(10(14,15)16)9(13)8(6)5-7;1-2/h2-4,8H,1,5-7H2;1-5,14-16H,11H2;1-2H3.
What are the key properties of 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane?
7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 540.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(trihydroxymethyl)isoquinolin-1-one;1-[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 176997041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).