(18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one

C45H40FN11O4 — CID 164538294

IUPAC(18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one
SMILESCN1CCOc2ccc(F)cc2-c2cc3c(n[nH]c3cn2)/C=C\c2c(CCc3nc4cc5c([nH]nc35)/C=C/c3ccccc3OCCOCc3c-4cnn3C)nn(C)c2C1=O
InChIInChI=1S/C45H40FN11O4/c1-55-16-17-60-42-15-9-27(46)20-30(42)37-21-29-33(50-52-39(29)24-47-37)12-10-28-35(54-57(3)44(28)45(55)58)13-14-36-43-31-22-38(49-36)32-23-48-56(2)40(32)25-59-18-19-61-41-7-5-4-6-26(41)8-11-34(31)51-53-43/h4-12,15,20-24H,13-14,16-19,25H2,1-3H3,(H,50,52)(H,51,53)/b11-8+,12-10-
InChIKeyKKTRHHCSTOSSAU-GWPDKMJPSA-N
MW817.89 g/mol
LogP6.67
Rot. Bonds3

About (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one

(18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one (PubChem CID 164538294) has the molecular formula C45H40FN11O4 and a molecular weight of 817.89 g/mol. Its IUPAC name is (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one.

Molecular Properties

Compound Name(18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one
PubChem CID164538294
Molecular FormulaC45H40FN11O4
Molecular Weight817.89 g/mol
Exact Mass817.32
IUPAC Name(18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one
SMILESCN1CCOc2ccc(F)cc2-c2cc3c(n[nH]c3cn2)/C=C\c2c(CCc3nc4cc5c([nH]nc35)/C=C/c3ccccc3OCCOCc3c-4cnn3C)nn(C)c2C1=O
InChIInChI=1S/C45H40FN11O4/c1-55-16-17-60-42-15-9-27(46)20-30(42)37-21-29-33(50-52-39(29)24-47-37)12-10-28-35(54-57(3)44(28)45(55)58)13-14-36-43-31-22-38(49-36)32-23-48-56(2)40(32)25-59-18-19-61-41-7-5-4-6-26(41)8-11-34(31)51-53-43/h4-12,15,20-24H,13-14,16-19,25H2,1-3H3,(H,50,52)(H,51,53)/b11-8+,12-10-
InChIKeyKKTRHHCSTOSSAU-GWPDKMJPSA-N
XLogP6.67
TPSA166.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.89
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one?
The IUPAC name of (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one (CID 164538294) is (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one.
What is the SMILES notation for (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one?
The canonical SMILES for (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one is CN1CCOc2ccc(F)cc2-c2cc3c(n[nH]c3cn2)/C=C\c2c(CCc3nc4cc5c([nH]nc35)/C=C/c3ccccc3OCCOCc3c-4cnn3C)nn(C)c2C1=O.
What is the InChIKey of (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one?
The InChIKey is KKTRHHCSTOSSAU-GWPDKMJPSA-N. The full InChI is InChI=1S/C45H40FN11O4/c1-55-16-17-60-42-15-9-27(46)20-30(42)37-21-29-33(50-52-39(29)24-47-37)12-10-28-35(54-57(3)44(28)45(55)58)13-14-36-43-31-22-38(49-36)32-23-48-56(2)40(32)25-59-18-19-61-41-7-5-4-6-26(41)8-11-34(31)51-53-43/h4-12,15,20-24H,13-14,16-19,25H2,1-3H3,(H,50,52)(H,51,53)/b11-8+,12-10-.
What are the key properties of (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one?
(18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one has a molecular weight of 817.89 g/mol, XLogP of 6.67, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-4-fluoro-11,14-dimethyl-16-[2-[(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12,14,16,18,20(27),22,24-decaen-24-yl]ethyl]-8-oxa-11,14,15,21,22,25-hexazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(25),2(7),3,5,13(17),15,18,20,23,26-decaen-12-one is sourced from PubChem (CID 164538294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).