N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide

C39H38FN5O4 — CID 164621007

IUPACN-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
SMILESO=C(NC1CCCCC1)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C39H38FN5O4/c40-31-13-15-34(16-14-31)45-37(46)23-27-9-17-35(18-10-27)48-22-21-44-25-33(42-43-44)26-49-36-19-11-28(12-20-36)29-5-4-6-30(24-29)38(45)39(47)41-32-7-2-1-3-8-32/h4-6,9-20,24-25,32,38H,1-3,7-8,21-23,26H2,(H,41,47)
InChIKeyNUFUWMTZSZRWSG-UHFFFAOYSA-N
MW659.76 g/mol
LogP6.82
Rot. Bonds3

About N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide

N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide (PubChem CID 164621007) has the molecular formula C39H38FN5O4 and a molecular weight of 659.76 g/mol. Its IUPAC name is N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
PubChem CID164621007
Molecular FormulaC39H38FN5O4
Molecular Weight659.76 g/mol
Exact Mass659.29
IUPAC NameN-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
SMILESO=C(NC1CCCCC1)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C39H38FN5O4/c40-31-13-15-34(16-14-31)45-37(46)23-27-9-17-35(18-10-27)48-22-21-44-25-33(42-43-44)26-49-36-19-11-28(12-20-36)29-5-4-6-30(24-29)38(45)39(47)41-32-7-2-1-3-8-32/h4-6,9-20,24-25,32,38H,1-3,7-8,21-23,26H2,(H,41,47)
InChIKeyNUFUWMTZSZRWSG-UHFFFAOYSA-N
XLogP6.82
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
The IUPAC name of N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide (CID 164621007) is N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
The canonical SMILES for N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide is O=C(NC1CCCCC1)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1c1ccc(F)cc1.
What is the InChIKey of N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
The InChIKey is NUFUWMTZSZRWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN5O4/c40-31-13-15-34(16-14-31)45-37(46)23-27-9-17-35(18-10-27)48-22-21-44-25-33(42-43-44)26-49-36-19-11-28(12-20-36)29-5-4-6-30(24-29)38(45)39(47)41-32-7-2-1-3-8-32/h4-6,9-20,24-25,32,38H,1-3,7-8,21-23,26H2,(H,41,47).
What are the key properties of N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide has a molecular weight of 659.76 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide is sourced from PubChem (CID 164621007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).