(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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

C34H38FN5O5 — CID 118098668

IUPAC(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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
SMILESCOC[C@H](C)Oc1c(F)cc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIInChI=1S/C34H38FN5O5/c1-19-12-23-6-8-27(19)20(2)17-44-34(42)39-26-14-24(31(29(35)15-26)45-21(3)18-43-5)16-40(4)33(41)30(23)38-25-7-9-28-22(13-25)10-11-37-32(28)36/h6-15,20-21,30,38H,16-18H2,1-5H3,(H2,36,37)(H,39,42)/t20-,21-,30+/m0/s1
InChIKeyWVVWSZKSVKZHGP-FNFPNEPISA-N
MW615.71 g/mol
LogP6.16
Rot. Bonds6

About (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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 118098668) has the molecular formula C34H38FN5O5 and a molecular weight of 615.71 g/mol. Its IUPAC name is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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 CID118098668
Molecular FormulaC34H38FN5O5
Molecular Weight615.71 g/mol
Exact Mass615.29
IUPAC Name(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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
SMILESCOC[C@H](C)Oc1c(F)cc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIInChI=1S/C34H38FN5O5/c1-19-12-23-6-8-27(19)20(2)17-44-34(42)39-26-14-24(31(29(35)15-26)45-21(3)18-43-5)16-40(4)33(41)30(23)38-25-7-9-28-22(13-25)10-11-37-32(28)36/h6-15,20-21,30,38H,16-18H2,1-5H3,(H2,36,37)(H,39,42)/t20-,21-,30+/m0/s1
InChIKeyWVVWSZKSVKZHGP-FNFPNEPISA-N
XLogP6.16
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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 118098668) is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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 COC[C@H](C)Oc1c(F)cc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.
What is the InChIKey of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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 WVVWSZKSVKZHGP-FNFPNEPISA-N. The full InChI is InChI=1S/C34H38FN5O5/c1-19-12-23-6-8-27(19)20(2)17-44-34(42)39-26-14-24(31(29(35)15-26)45-21(3)18-43-5)16-40(4)33(41)30(23)38-25-7-9-28-22(13-25)10-11-37-32(28)36/h6-15,20-21,30,38H,16-18H2,1-5H3,(H2,36,37)(H,39,42)/t20-,21-,30+/m0/s1.
What are the key properties of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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 615.71 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(2S)-1-methoxypropan-2-yl]oxy-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 118098668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).