(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione

C32H33FN6O4S — CID 86344333

IUPAC(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
SMILESCN1CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C(=O)N(C)Cc2cc(ccc2S(=O)(=O)C2CC2)NC1=O
InChIInChI=1S/C32H33FN6O4S/c1-38-13-12-19-4-3-5-20(14-19)29(36-23-6-10-25-26(16-23)27(33)17-35-30(25)34)31(40)39(2)18-21-15-22(37-32(38)41)7-11-28(21)44(42,43)24-8-9-24/h3-7,10-11,14-17,24,29,36H,8-9,12-13,18H2,1-2H3,(H2,34,35)(H,37,41)/t29-/m1/s1
InChIKeyBCCZSVOMVPSNRH-GDLZYMKVSA-N
MW616.72 g/mol
LogP4.72
Rot. Bonds4

About (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione

(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione (PubChem CID 86344333) has the molecular formula C32H33FN6O4S and a molecular weight of 616.72 g/mol. Its IUPAC name is (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione.

Molecular Properties

Compound Name(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
PubChem CID86344333
Molecular FormulaC32H33FN6O4S
Molecular Weight616.72 g/mol
Exact Mass616.23
IUPAC Name(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
SMILESCN1CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C(=O)N(C)Cc2cc(ccc2S(=O)(=O)C2CC2)NC1=O
InChIInChI=1S/C32H33FN6O4S/c1-38-13-12-19-4-3-5-20(14-19)29(36-23-6-10-25-26(16-23)27(33)17-35-30(25)34)31(40)39(2)18-21-15-22(37-32(38)41)7-11-28(21)44(42,43)24-8-9-24/h3-7,10-11,14-17,24,29,36H,8-9,12-13,18H2,1-2H3,(H2,34,35)(H,37,41)/t29-/m1/s1
InChIKeyBCCZSVOMVPSNRH-GDLZYMKVSA-N
XLogP4.72
TPSA137.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
The IUPAC name of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione (CID 86344333) is (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione.
What is the SMILES notation for (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
The canonical SMILES for (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione is CN1CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C(=O)N(C)Cc2cc(ccc2S(=O)(=O)C2CC2)NC1=O.
What is the InChIKey of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
The InChIKey is BCCZSVOMVPSNRH-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H33FN6O4S/c1-38-13-12-19-4-3-5-20(14-19)29(36-23-6-10-25-26(16-23)27(33)17-35-30(25)34)31(40)39(2)18-21-15-22(37-32(38)41)7-11-28(21)44(42,43)24-8-9-24/h3-7,10-11,14-17,24,29,36H,8-9,12-13,18H2,1-2H3,(H2,34,35)(H,37,41)/t29-/m1/s1.
What are the key properties of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione has a molecular weight of 616.72 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3,13-dimethyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione is sourced from PubChem (CID 86344333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).