2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one

C26H26FN3O4 — CID 175938853

IUPAC2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one
SMILES[2H]C([2H])([2H])Oc1cc2c(C(=O)N3CCCCC3)cn(-c3cc(F)cc4c3ccn4C([2H])([2H])[2H])c(=O)c2cc1OC([2H])([2H])[2H]
InChIInChI=1S/C26H26FN3O4/c1-28-10-7-17-21(28)11-16(27)12-22(17)30-15-20(25(31)29-8-5-4-6-9-29)18-13-23(33-2)24(34-3)14-19(18)26(30)32/h7,10-15H,4-6,8-9H2,1-3H3/i1D3,2D3,3D3
InChIKeySPRIMYTXJMMEJZ-GQALSZNTSA-N
MW472.56 g/mol
LogP4.26
Rot. Bonds7

About 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one

2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one (PubChem CID 175938853) has the molecular formula C26H26FN3O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one
PubChem CID175938853
Molecular FormulaC26H26FN3O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Name2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one
SMILES[2H]C([2H])([2H])Oc1cc2c(C(=O)N3CCCCC3)cn(-c3cc(F)cc4c3ccn4C([2H])([2H])[2H])c(=O)c2cc1OC([2H])([2H])[2H]
InChIInChI=1S/C26H26FN3O4/c1-28-10-7-17-21(28)11-16(27)12-22(17)30-15-20(25(31)29-8-5-4-6-9-29)18-13-23(33-2)24(34-3)14-19(18)26(30)32/h7,10-15H,4-6,8-9H2,1-3H3/i1D3,2D3,3D3
InChIKeySPRIMYTXJMMEJZ-GQALSZNTSA-N
XLogP4.26
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclopropyl-6-fluoroindol-4-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 175938937
2-(1-cyclopropyl-6-fluoroindol-4-yl)-6-fluoro-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 175938860
6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one
CID 175938801
6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 175938805
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)isoquinolin-1-one
CID 175938979
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
piperidin-1-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
CID 66561042
2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
CID 71565996
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
CID 3287682
6-[4-fluoro-2-methyl-1-(trideuteriomethyl)indol-5-yl]-8-(4-fluoropiperidine-1-carbonyl)-2,3-dimethoxy-1,6-naphthyridin-5-one
CID 175938880

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one?
The IUPAC name of 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one (CID 175938853) is 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one?
The canonical SMILES for 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one is [2H]C([2H])([2H])Oc1cc2c(C(=O)N3CCCCC3)cn(-c3cc(F)cc4c3ccn4C([2H])([2H])[2H])c(=O)c2cc1OC([2H])([2H])[2H].
What is the InChIKey of 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one?
The InChIKey is SPRIMYTXJMMEJZ-GQALSZNTSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-28-10-7-17-21(28)11-16(27)12-22(17)30-15-20(25(31)29-8-5-4-6-9-29)18-13-23(33-2)24(34-3)14-19(18)26(30)32/h7,10-15H,4-6,8-9H2,1-3H3/i1D3,2D3,3D3.
What are the key properties of 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one?
2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one has a molecular weight of 472.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-(trideuteriomethyl)indol-4-yl]-4-(piperidine-1-carbonyl)-6,7-bis(trideuteriomethoxy)isoquinolin-1-one is sourced from PubChem (CID 175938853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).