14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione

C38H47FN2O3 — CID 134266361

IUPAC14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione
SMILESCn1nc2c(c1-c1ccc(F)cc1)CC1(C)C(CCC3(C)C1C(=O)C=C1C4CC5(C)CC(OC5=O)C4(C)CCC13C)C2(C)C
InChIInChI=1S/C38H47FN2O3/c1-33(2)27-13-14-38(7)30(36(27,5)18-23-29(41(8)40-31(23)33)21-9-11-22(39)12-10-21)26(42)17-24-25-19-34(3)20-28(44-32(34)43)35(25,4)15-16-37(24,38)6/h9-12,17,25,27-28,30H,13-16,18-20H2,1-8H3
InChIKeyFSVHAFOQNJJYIW-UHFFFAOYSA-N
MW598.80 g/mol
LogP7.76
Rot. Bonds1

About 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione

14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione (PubChem CID 134266361) has the molecular formula C38H47FN2O3 and a molecular weight of 598.80 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione.

Molecular Properties

Compound Name14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione
PubChem CID134266361
Molecular FormulaC38H47FN2O3
Molecular Weight598.80 g/mol
Exact Mass598.36
IUPAC Name14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione
SMILESCn1nc2c(c1-c1ccc(F)cc1)CC1(C)C(CCC3(C)C1C(=O)C=C1C4CC5(C)CC(OC5=O)C4(C)CCC13C)C2(C)C
InChIInChI=1S/C38H47FN2O3/c1-33(2)27-13-14-38(7)30(36(27,5)18-23-29(41(8)40-31(23)33)21-9-11-22(39)12-10-21)26(42)17-24-25-19-34(3)20-28(44-32(34)43)35(25,4)15-16-37(24,38)6/h9-12,17,25,27-28,30H,13-16,18-20H2,1-8H3
InChIKeyFSVHAFOQNJJYIW-UHFFFAOYSA-N
XLogP7.76
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.80
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione?
The IUPAC name of 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione (CID 134266361) is 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione.
What is the SMILES notation for 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione?
The canonical SMILES for 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione is Cn1nc2c(c1-c1ccc(F)cc1)CC1(C)C(CCC3(C)C1C(=O)C=C1C4CC5(C)CC(OC5=O)C4(C)CCC13C)C2(C)C.
What is the InChIKey of 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione?
The InChIKey is FSVHAFOQNJJYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN2O3/c1-33(2)27-13-14-38(7)30(36(27,5)18-23-29(41(8)40-31(23)33)21-9-11-22(39)12-10-21)26(42)17-24-25-19-34(3)20-28(44-32(34)43)35(25,4)15-16-37(24,38)6/h9-12,17,25,27-28,30H,13-16,18-20H2,1-8H3.
What are the key properties of 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione?
14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione has a molecular weight of 598.80 g/mol, XLogP of 7.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-fluorophenyl)-2,5,6,10,10,13,17,24-octamethyl-26-oxa-12,13-diazaheptacyclo[22.2.1.02,22.05,21.06,18.09,17.011,15]heptacosa-11,14,20-triene-19,25-dione is sourced from PubChem (CID 134266361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).