3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide

C21H22FN7O2 — CID 163217088

IUPAC3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)nn1)CN(C)C(Nc1ccccc1F)C2
InChIInChI=1S/C21H22FN7O2/c1-29-11-13-7-16(26-21-24-10-17(20(23)30)27-28-21)18(31-2)8-12(13)9-19(29)25-15-6-4-3-5-14(15)22/h3-8,10,19,25H,9,11H2,1-2H3,(H2,23,30)(H,24,26,28)
InChIKeyHNDSPLLITVTOSA-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.29
Rot. Bonds6

About 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide

3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 163217088) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID163217088
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)nn1)CN(C)C(Nc1ccccc1F)C2
InChIInChI=1S/C21H22FN7O2/c1-29-11-13-7-16(26-21-24-10-17(20(23)30)27-28-21)18(31-2)8-12(13)9-19(29)25-15-6-4-3-5-14(15)22/h3-8,10,19,25H,9,11H2,1-2H3,(H2,23,30)(H,24,26,28)
InChIKeyHNDSPLLITVTOSA-UHFFFAOYSA-N
XLogP2.29
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide (CID 163217088) is 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)nn1)CN(C)C(Nc1ccccc1F)C2.
What is the InChIKey of 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is HNDSPLLITVTOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-29-11-13-7-16(26-21-24-10-17(20(23)30)27-28-21)18(31-2)8-12(13)9-19(29)25-15-6-4-3-5-14(15)22/h3-8,10,19,25H,9,11H2,1-2H3,(H2,23,30)(H,24,26,28).
What are the key properties of 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide?
3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-fluoroanilino)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 163217088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).