(18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one

C48H43FN10O4 — CID 170618774

IUPAC(18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one
SMILESCCc1nn(Cc2ccc3c(c2)-c2ccc4[nH]nc(c4c2)/C=C\c2cn(C)nc2C(=O)N(C)CCO3)c2c1/C=C\c1[nH]nc3ccc(cc13)-c1cc(F)ccc1OCCN(C)C2=O
InChIInChI=1S/C48H43FN10O4/c1-5-38-33-11-15-42-37-24-30(8-13-40(37)51-53-42)35-25-32(49)10-17-44(35)63-21-19-57(3)48(61)46(33)59(54-38)26-28-6-16-43-34(22-28)29-7-12-39-36(23-29)41(52-50-39)14-9-31-27-58(4)55-45(31)47(60)56(2)18-20-62-43/h6-17,22-25,27H,5,18-21,26H2,1-4H3,(H,50,52)(H,51,53)/b14-9-,15-11-
InChIKeyGLYAOXXVMYOHDM-FBXUGWQNSA-N
MW842.94 g/mol
LogP7.72
Rot. Bonds3

About (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one

(18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one (PubChem CID 170618774) has the molecular formula C48H43FN10O4 and a molecular weight of 842.94 g/mol. Its IUPAC name is (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one.

Molecular Properties

Compound Name(18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one
PubChem CID170618774
Molecular FormulaC48H43FN10O4
Molecular Weight842.94 g/mol
Exact Mass842.35
IUPAC Name(18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one
SMILESCCc1nn(Cc2ccc3c(c2)-c2ccc4[nH]nc(c4c2)/C=C\c2cn(C)nc2C(=O)N(C)CCO3)c2c1/C=C\c1[nH]nc3ccc(cc13)-c1cc(F)ccc1OCCN(C)C2=O
InChIInChI=1S/C48H43FN10O4/c1-5-38-33-11-15-42-37-24-30(8-13-40(37)51-53-42)35-25-32(49)10-17-44(35)63-21-19-57(3)48(61)46(33)59(54-38)26-28-6-16-43-34(22-28)29-7-12-39-36(23-29)41(52-50-39)14-9-31-27-58(4)55-45(31)47(60)56(2)18-20-62-43/h6-17,22-25,27H,5,18-21,26H2,1-4H3,(H,50,52)(H,51,53)/b14-9-,15-11-
InChIKeyGLYAOXXVMYOHDM-FBXUGWQNSA-N
XLogP7.72
TPSA152.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.94
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one?
The IUPAC name of (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one (CID 170618774) is (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one.
What is the SMILES notation for (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one?
The canonical SMILES for (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one is CCc1nn(Cc2ccc3c(c2)-c2ccc4[nH]nc(c4c2)/C=C\c2cn(C)nc2C(=O)N(C)CCO3)c2c1/C=C\c1[nH]nc3ccc(cc13)-c1cc(F)ccc1OCCN(C)C2=O.
What is the InChIKey of (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one?
The InChIKey is GLYAOXXVMYOHDM-FBXUGWQNSA-N. The full InChI is InChI=1S/C48H43FN10O4/c1-5-38-33-11-15-42-37-24-30(8-13-40(37)51-53-42)35-25-32(49)10-17-44(35)63-21-19-57(3)48(61)46(33)59(54-38)26-28-6-16-43-34(22-28)29-7-12-39-36(23-29)41(52-50-39)14-9-31-27-58(4)55-45(31)47(60)56(2)18-20-62-43/h6-17,22-25,27H,5,18-21,26H2,1-4H3,(H,50,52)(H,51,53)/b14-9-,15-11-.
What are the key properties of (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one?
(18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one has a molecular weight of 842.94 g/mol, XLogP of 7.72, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-14-[[(18E)-11,15-dimethyl-12-oxo-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20,23(27),24-decaen-4-yl]methyl]-16-ethyl-4-fluoro-11-methyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13(17),15,18,20(27),22,24-decaen-12-one is sourced from PubChem (CID 170618774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).