(9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide

C21H24FN5O2 — CID 45279408

IUPAC(9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide
SMILESCC[C@@H]1C[C@@H]2/C=C\COc3cccc(c3)Nc3ncc(F)c(n3)N[C@H]2[C@H]1C(N)=O
InChIInChI=1S/C21H24FN5O2/c1-2-12-9-13-5-4-8-29-15-7-3-6-14(10-15)25-21-24-11-16(22)20(27-21)26-18(13)17(12)19(23)28/h3-7,10-13,17-18H,2,8-9H2,1H3,(H2,23,28)(H2,24,25,26,27)/b5-4-/t12-,13+,17+,18-/m1/s1
InChIKeyZOYIJIOWRMIXPT-JQGQUBRTSA-N
MW397.45 g/mol
LogP3.24
Rot. Bonds2

About (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide

(9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide (PubChem CID 45279408) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide.

Molecular Properties

Compound Name(9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide
PubChem CID45279408
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide
SMILESCC[C@@H]1C[C@@H]2/C=C\COc3cccc(c3)Nc3ncc(F)c(n3)N[C@H]2[C@H]1C(N)=O
InChIInChI=1S/C21H24FN5O2/c1-2-12-9-13-5-4-8-29-15-7-3-6-14(10-15)25-21-24-11-16(22)20(27-21)26-18(13)17(12)19(23)28/h3-7,10-13,17-18H,2,8-9H2,1H3,(H2,23,28)(H2,24,25,26,27)/b5-4-/t12-,13+,17+,18-/m1/s1
InChIKeyZOYIJIOWRMIXPT-JQGQUBRTSA-N
XLogP3.24
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide?
The IUPAC name of (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide (CID 45279408) is (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide.
What is the SMILES notation for (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide?
The canonical SMILES for (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide is CC[C@@H]1C[C@@H]2/C=C\COc3cccc(c3)Nc3ncc(F)c(n3)N[C@H]2[C@H]1C(N)=O.
What is the InChIKey of (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide?
The InChIKey is ZOYIJIOWRMIXPT-JQGQUBRTSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-2-12-9-13-5-4-8-29-15-7-3-6-14(10-15)25-21-24-11-16(22)20(27-21)26-18(13)17(12)19(23)28/h3-7,10-13,17-18H,2,8-9H2,1H3,(H2,23,28)(H2,24,25,26,27)/b5-4-/t12-,13+,17+,18-/m1/s1.
What are the key properties of (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide?
(9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,11R,13R,14Z)-11-ethyl-6-fluoro-17-oxa-2,4,8,23-tetrazatetracyclo[16.3.1.13,7.09,13]tricosa-1(22),3,5,7(23),14,18,20-heptaene-10-carboxamide is sourced from PubChem (CID 45279408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).