(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

C31H31F4N5O4 — CID 90825797

IUPAC(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(OC(F)(F)F)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2c(O)[nH]cc2cc1F
InChIInChI=1S/C31H31F4N5O4/c1-16-9-18-5-7-22(16)17(2)14-40(4)30(43)37-21-6-8-26(44-31(33,34)35)20(10-21)15-39(3)29(42)27(18)38-25-12-23-19(11-24(25)32)13-36-28(23)41/h5-13,17,27,36,38,41H,14-15H2,1-4H3,(H,37,43)/t17-,27+/m0/s1
InChIKeyCKBRNYLMIOYLEW-CBZJRKILSA-N
MW613.61 g/mol
LogP6.61
Rot. Bonds3

About (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (PubChem CID 90825797) has the molecular formula C31H31F4N5O4 and a molecular weight of 613.61 g/mol. Its IUPAC name is (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
PubChem CID90825797
Molecular FormulaC31H31F4N5O4
Molecular Weight613.61 g/mol
Exact Mass613.23
IUPAC Name(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(OC(F)(F)F)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2c(O)[nH]cc2cc1F
InChIInChI=1S/C31H31F4N5O4/c1-16-9-18-5-7-22(16)17(2)14-40(4)30(43)37-21-6-8-26(44-31(33,34)35)20(10-21)15-39(3)29(42)27(18)38-25-12-23-19(11-24(25)32)13-36-28(23)41/h5-13,17,27,36,38,41H,14-15H2,1-4H3,(H,37,43)/t17-,27+/m0/s1
InChIKeyCKBRNYLMIOYLEW-CBZJRKILSA-N
XLogP6.61
TPSA109.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The IUPAC name of (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (CID 90825797) is (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.
What is the SMILES notation for (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The canonical SMILES for (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is Cc1cc2ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(OC(F)(F)F)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2c(O)[nH]cc2cc1F.
What is the InChIKey of (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The InChIKey is CKBRNYLMIOYLEW-CBZJRKILSA-N. The full InChI is InChI=1S/C31H31F4N5O4/c1-16-9-18-5-7-22(16)17(2)14-40(4)30(43)37-21-6-8-26(44-31(33,34)35)20(10-21)15-39(3)29(42)27(18)38-25-12-23-19(11-24(25)32)13-36-28(23)41/h5-13,17,27,36,38,41H,14-15H2,1-4H3,(H,37,43)/t17-,27+/m0/s1.
What are the key properties of (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione has a molecular weight of 613.61 g/mol, XLogP of 6.61, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-4,13,15,17-tetramethyl-7-(trifluoromethoxy)-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is sourced from PubChem (CID 90825797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).