(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

C33H34F3N5O4 — CID 118098665

IUPAC(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(OC(CF)CF)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
InChIInChI=1S/C33H34F3N5O4/c1-18-10-21-4-6-26(18)19(2)17-44-33(43)40-24-12-22(30(28(36)13-24)45-25(14-34)15-35)16-41(3)32(42)29(21)39-23-5-7-27-20(11-23)8-9-38-31(27)37/h4-13,19,25,29,39H,14-17H2,1-3H3,(H2,37,38)(H,40,43)/t19-,29+/m0/s1
InChIKeyCRLRMNIZVBBAKX-ADXZGYQBSA-N
MW621.66 g/mol
LogP6.43
Rot. Bonds6

About (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (PubChem CID 118098665) has the molecular formula C33H34F3N5O4 and a molecular weight of 621.66 g/mol. Its IUPAC name is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[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-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
PubChem CID118098665
Molecular FormulaC33H34F3N5O4
Molecular Weight621.66 g/mol
Exact Mass621.26
IUPAC Name(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(OC(CF)CF)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
InChIInChI=1S/C33H34F3N5O4/c1-18-10-21-4-6-26(18)19(2)17-44-33(43)40-24-12-22(30(28(36)13-24)45-25(14-34)15-35)16-41(3)32(42)29(21)39-23-5-7-27-20(11-23)8-9-38-31(27)37/h4-13,19,25,29,39H,14-17H2,1-3H3,(H2,37,38)(H,40,43)/t19-,29+/m0/s1
InChIKeyCRLRMNIZVBBAKX-ADXZGYQBSA-N
XLogP6.43
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[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-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (CID 118098665) is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[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-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[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-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(OC(CF)CF)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1.
What is the InChIKey of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The InChIKey is CRLRMNIZVBBAKX-ADXZGYQBSA-N. The full InChI is InChI=1S/C33H34F3N5O4/c1-18-10-21-4-6-26(18)19(2)17-44-33(43)40-24-12-22(30(28(36)13-24)45-25(14-34)15-35)16-41(3)32(42)29(21)39-23-5-7-27-20(11-23)8-9-38-31(27)37/h4-13,19,25,29,39H,14-17H2,1-3H3,(H2,37,38)(H,40,43)/t19-,29+/m0/s1.
What are the key properties of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione has a molecular weight of 621.66 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-(1,3-difluoropropan-2-yloxy)-8-fluoro-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is sourced from PubChem (CID 118098665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).