(4'S,6'R,7'R)-17'-fluoro-N-methoxy-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

C21H22FN5O7 — CID 87398279

IUPAC(4'S,6'R,7'R)-17'-fluoro-N-methoxy-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
SMILESCON(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/C21H22FN5O7/c1-8-7-27-14-10(5-11-13(17(28)26(3)32-4)25-34-15(11)12(14)22)6-21(16(27)9(2)33-8)18(29)23-20(31)24-19(21)30/h5,8-9,16H,6-7H2,1-4H3,(H2,23,24,29,30,31)/t8-,9+,16-/m0/s1
InChIKeyFBKPPECDFYCCNX-DRTKUVKGSA-N
MW475.43 g/mol
LogP0.49
Rot. Bonds2

About (4'S,6'R,7'R)-17'-fluoro-N-methoxy-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'S,6'R,7'R)-17'-fluoro-N-methoxy-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 87398279) has the molecular formula C21H22FN5O7 and a molecular weight of 475.43 g/mol. Its IUPAC name is (4'S,6'R,7'R)-17'-fluoro-N-methoxy-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'S,6'R,7'R)-17'-fluoro-N-methoxy-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 CID87398279
Molecular FormulaC21H22FN5O7
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name(4'S,6'R,7'R)-17'-fluoro-N-methoxy-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
SMILESCON(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/C21H22FN5O7/c1-8-7-27-14-10(5-11-13(17(28)26(3)32-4)25-34-15(11)12(14)22)6-21(16(27)9(2)33-8)18(29)23-20(31)24-19(21)30/h5,8-9,16H,6-7H2,1-4H3,(H2,23,24,29,30,31)/t8-,9+,16-/m0/s1
InChIKeyFBKPPECDFYCCNX-DRTKUVKGSA-N
XLogP0.49
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'S,6'R,7'R)-17'-fluoro-N-methoxy-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'S,6'R,7'R)-17'-fluoro-N-methoxy-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'S,6'R,7'R)-17'-fluoro-N-methoxy-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 87398279) is (4'S,6'R,7'R)-17'-fluoro-N-methoxy-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'S,6'R,7'R)-17'-fluoro-N-methoxy-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'S,6'R,7'R)-17'-fluoro-N-methoxy-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 CON(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'S,6'R,7'R)-17'-fluoro-N-methoxy-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 FBKPPECDFYCCNX-DRTKUVKGSA-N. The full InChI is InChI=1S/C21H22FN5O7/c1-8-7-27-14-10(5-11-13(17(28)26(3)32-4)25-34-15(11)12(14)22)6-21(16(27)9(2)33-8)18(29)23-20(31)24-19(21)30/h5,8-9,16H,6-7H2,1-4H3,(H2,23,24,29,30,31)/t8-,9+,16-/m0/s1.
What are the key properties of (4'S,6'R,7'R)-17'-fluoro-N-methoxy-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'S,6'R,7'R)-17'-fluoro-N-methoxy-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 475.43 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6'R,7'R)-17'-fluoro-N-methoxy-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 87398279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).