(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione

C34H34F3N5O5S — CID 86344699

IUPAC(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione
SMILESC[C@@H]1CC(=O)Nc2ccc(S(=O)(=O)C3CC3)c(c2)CN(C)C(=O)[C@H](Nc2ccc3c(N)ncc(F)c3c2)c2ccc(OCC(F)F)c1c2
InChIInChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1
InChIKeyUWAQLEGUXYPPDC-ZUQCGGBESA-N
MW681.74 g/mol
LogP5.79
Rot. Bonds7

About (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione

(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione (PubChem CID 86344699) has the molecular formula C34H34F3N5O5S and a molecular weight of 681.74 g/mol. Its IUPAC name is (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione.

Molecular Properties

Compound Name(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione
PubChem CID86344699
Molecular FormulaC34H34F3N5O5S
Molecular Weight681.74 g/mol
Exact Mass681.22
IUPAC Name(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione
SMILESC[C@@H]1CC(=O)Nc2ccc(S(=O)(=O)C3CC3)c(c2)CN(C)C(=O)[C@H](Nc2ccc3c(N)ncc(F)c3c2)c2ccc(OCC(F)F)c1c2
InChIInChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1
InChIKeyUWAQLEGUXYPPDC-ZUQCGGBESA-N
XLogP5.79
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione?
The IUPAC name of (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione (CID 86344699) is (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione.
What is the SMILES notation for (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione?
The canonical SMILES for (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione is C[C@@H]1CC(=O)Nc2ccc(S(=O)(=O)C3CC3)c(c2)CN(C)C(=O)[C@H](Nc2ccc3c(N)ncc(F)c3c2)c2ccc(OCC(F)F)c1c2.
What is the InChIKey of (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione?
The InChIKey is UWAQLEGUXYPPDC-ZUQCGGBESA-N. The full InChI is InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1.
What are the key properties of (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione?
(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione has a molecular weight of 681.74 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6,8,10(20),15,17-hexaene-3,12-dione is sourced from PubChem (CID 86344699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).