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

C38H37FN6O4S — CID 86344334

IUPAC(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)N(Cc2ccccc2)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIInChI=1S/C38H37FN6O4S/c1-44-23-27-19-28(11-15-34(27)50(48,49)30-12-13-30)43-38(47)45(22-25-6-3-2-4-7-25)17-16-24-8-5-9-26(18-24)35(37(44)46)42-29-10-14-31-32(20-29)33(39)21-41-36(31)40/h2-11,14-15,18-21,30,35,42H,12-13,16-17,22-23H2,1H3,(H2,40,41)(H,43,47)/t35-/m1/s1
InChIKeyBKHFPLLGAGFDIZ-PGUFJCEWSA-N
MW692.82 g/mol
LogP6.29
Rot. Bonds6

About (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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 86344334) has the molecular formula C38H37FN6O4S and a molecular weight of 692.82 g/mol. Its IUPAC name is (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
PubChem CID86344334
Molecular FormulaC38H37FN6O4S
Molecular Weight692.82 g/mol
Exact Mass692.26
IUPAC Name(5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)N(Cc2ccccc2)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
InChIInChI=1S/C38H37FN6O4S/c1-44-23-27-19-28(11-15-34(27)50(48,49)30-12-13-30)43-38(47)45(22-25-6-3-2-4-7-25)17-16-24-8-5-9-26(18-24)35(37(44)46)42-29-10-14-31-32(20-29)33(39)21-41-36(31)40/h2-11,14-15,18-21,30,35,42H,12-13,16-17,22-23H2,1H3,(H2,40,41)(H,43,47)/t35-/m1/s1
InChIKeyBKHFPLLGAGFDIZ-PGUFJCEWSA-N
XLogP6.29
TPSA137.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione (CID 86344334) is (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-3,13,15-triazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione is CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)N(Cc2ccccc2)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O.
What is the InChIKey of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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 BKHFPLLGAGFDIZ-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H37FN6O4S/c1-44-23-27-19-28(11-15-34(27)50(48,49)30-12-13-30)43-38(47)45(22-25-6-3-2-4-7-25)17-16-24-8-5-9-26(18-24)35(37(44)46)42-29-10-14-31-32(20-29)33(39)21-41-36(31)40/h2-11,14-15,18-21,30,35,42H,12-13,16-17,22-23H2,1H3,(H2,40,41)(H,43,47)/t35-/m1/s1.
What are the key properties of (5R)-5-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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 692.82 g/mol, XLogP of 6.29, 6 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]-13-benzyl-19-cyclopropylsulfonyl-3-methyl-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 86344334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).