N-dodecyl-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

C45H52FN5O4 — CID 164614940

IUPACN-dodecyl-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
SMILESCCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C45H52FN5O4/c1-2-3-4-5-6-7-8-9-10-11-27-47-45(53)44-37-14-12-13-36(31-37)35-17-25-42(26-18-35)55-33-39-32-50(49-48-39)28-29-54-41-23-15-34(16-24-41)30-43(52)51(44)40-21-19-38(46)20-22-40/h12-26,31-32,44H,2-11,27-30,33H2,1H3,(H,47,53)
InChIKeyDGMSGUBVNDITEE-UHFFFAOYSA-N
MW745.94 g/mol
LogP9.41
Rot. Bonds13

About N-dodecyl-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-dodecyl-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 164614940) has the molecular formula C45H52FN5O4 and a molecular weight of 745.94 g/mol. Its IUPAC name is N-dodecyl-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-dodecyl-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 CID164614940
Molecular FormulaC45H52FN5O4
Molecular Weight745.94 g/mol
Exact Mass745.40
IUPAC NameN-dodecyl-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
SMILESCCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C45H52FN5O4/c1-2-3-4-5-6-7-8-9-10-11-27-47-45(53)44-37-14-12-13-36(31-37)35-17-25-42(26-18-35)55-33-39-32-50(49-48-39)28-29-54-41-23-15-34(16-24-41)30-43(52)51(44)40-21-19-38(46)20-22-40/h12-26,31-32,44H,2-11,27-30,33H2,1H3,(H,47,53)
InChIKeyDGMSGUBVNDITEE-UHFFFAOYSA-N
XLogP9.41
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.94
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-dodecyl-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-dodecyl-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-dodecyl-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 164614940) is N-dodecyl-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-dodecyl-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-dodecyl-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 CCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N1c1ccc(F)cc1.
What is the InChIKey of N-dodecyl-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 DGMSGUBVNDITEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52FN5O4/c1-2-3-4-5-6-7-8-9-10-11-27-47-45(53)44-37-14-12-13-36(31-37)35-17-25-42(26-18-35)55-33-39-32-50(49-48-39)28-29-54-41-23-15-34(16-24-41)30-43(52)51(44)40-21-19-38(46)20-22-40/h12-26,31-32,44H,2-11,27-30,33H2,1H3,(H,47,53).
What are the key properties of N-dodecyl-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-dodecyl-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 745.94 g/mol, XLogP of 9.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-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 164614940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).