12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide

C22H24FN3O4 — CID 123435157

IUPAC12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide
SMILESNC(=O)C1C=C2CC3(O)C4N(CCF)CC45CC3(CC2=NC1O)c1cc(O)ccc15
InChIInChI=1S/C22H24FN3O4/c23-3-4-26-10-20-9-21(15-6-12(27)1-2-14(15)20)8-16-11(7-22(21,30)19(20)26)5-13(17(24)28)18(29)25-16/h1-2,5-6,13,18-19,27,29-30H,3-4,7-10H2,(H2,24,28)
InChIKeyFAILMZCWLMKCMR-UHFFFAOYSA-N
MW413.45 g/mol
LogP0.26
Rot. Bonds3

About 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide

12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide (PubChem CID 123435157) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide.

Molecular Properties

Compound Name12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide
PubChem CID123435157
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide
SMILESNC(=O)C1C=C2CC3(O)C4N(CCF)CC45CC3(CC2=NC1O)c1cc(O)ccc15
InChIInChI=1S/C22H24FN3O4/c23-3-4-26-10-20-9-21(15-6-12(27)1-2-14(15)20)8-16-11(7-22(21,30)19(20)26)5-13(17(24)28)18(29)25-16/h1-2,5-6,13,18-19,27,29-30H,3-4,7-10H2,(H2,24,28)
InChIKeyFAILMZCWLMKCMR-UHFFFAOYSA-N
XLogP0.26
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide?
The IUPAC name of 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide (CID 123435157) is 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide.
What is the SMILES notation for 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide?
The canonical SMILES for 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide is NC(=O)C1C=C2CC3(O)C4N(CCF)CC45CC3(CC2=NC1O)c1cc(O)ccc15.
What is the InChIKey of 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide?
The InChIKey is FAILMZCWLMKCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-3-4-26-10-20-9-21(15-6-12(27)1-2-14(15)20)8-16-11(7-22(21,30)19(20)26)5-13(17(24)28)18(29)25-16/h1-2,5-6,13,18-19,27,29-30H,3-4,7-10H2,(H2,24,28).
What are the key properties of 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide?
12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide is sourced from PubChem (CID 123435157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).