(4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide

C22H24FN5O6 — CID 67433460

IUPAC(4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
SMILESCCN(C)C(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C22H24FN5O6/c1-5-27(4)18(29)14-12-6-11-7-22(19(30)24-21(32)25-20(22)31)17-10(3)33-9(2)8-28(17)15(11)13(23)16(12)34-26-14/h6,9-10,17H,5,7-8H2,1-4H3,(H2,24,25,30,31,32)/t9-,10+,17-/m1/s1
InChIKeyYFMCRDHJFWETQE-GPHJXTMHSA-N
MW473.46 g/mol
LogP0.95
Rot. Bonds2

About (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide

(4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide (PubChem CID 67433460) has the molecular formula C22H24FN5O6 and a molecular weight of 473.46 g/mol. Its IUPAC name is (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide.

Molecular Properties

Compound Name(4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
PubChem CID67433460
Molecular FormulaC22H24FN5O6
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name(4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
SMILESCCN(C)C(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C22H24FN5O6/c1-5-27(4)18(29)14-12-6-11-7-22(19(30)24-21(32)25-20(22)31)17-10(3)33-9(2)8-28(17)15(11)13(23)16(12)34-26-14/h6,9-10,17H,5,7-8H2,1-4H3,(H2,24,25,30,31,32)/t9-,10+,17-/m1/s1
InChIKeyYFMCRDHJFWETQE-GPHJXTMHSA-N
XLogP0.95
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide?
The IUPAC name of (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide (CID 67433460) is (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide.
What is the SMILES notation for (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide?
The canonical SMILES for (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide is CCN(C)C(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31.
What is the InChIKey of (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide?
The InChIKey is YFMCRDHJFWETQE-GPHJXTMHSA-N. The full InChI is InChI=1S/C22H24FN5O6/c1-5-27(4)18(29)14-12-6-11-7-22(19(30)24-21(32)25-20(22)31)17-10(3)33-9(2)8-28(17)15(11)13(23)16(12)34-26-14/h6,9-10,17H,5,7-8H2,1-4H3,(H2,24,25,30,31,32)/t9-,10+,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide?
(4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide is sourced from PubChem (CID 67433460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).