(4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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

C22H24FN5O7 — CID 45381964

IUPAC(4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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
SMILESCOCCNC(=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/C22H24FN5O7/c1-9-8-28-15-11(6-12-14(18(29)24-4-5-33-3)27-35-16(12)13(15)23)7-22(17(28)10(2)34-9)19(30)25-21(32)26-20(22)31/h6,9-10,17H,4-5,7-8H2,1-3H3,(H,24,29)(H2,25,26,30,31,32)/t9-,10+,17-/m1/s1
InChIKeyVJWYBRYEYKPJOT-GPHJXTMHSA-N
MW489.46 g/mol
LogP0.23
Rot. Bonds4

About (4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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 45381964) has the molecular formula C22H24FN5O7 and a molecular weight of 489.46 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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 CID45381964
Molecular FormulaC22H24FN5O7
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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
SMILESCOCCNC(=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/C22H24FN5O7/c1-9-8-28-15-11(6-12-14(18(29)24-4-5-33-3)27-35-16(12)13(15)23)7-22(17(28)10(2)34-9)19(30)25-21(32)26-20(22)31/h6,9-10,17H,4-5,7-8H2,1-3H3,(H,24,29)(H2,25,26,30,31,32)/t9-,10+,17-/m1/s1
InChIKeyVJWYBRYEYKPJOT-GPHJXTMHSA-N
XLogP0.23
TPSA152.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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 45381964) is (4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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 COCCNC(=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)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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 VJWYBRYEYKPJOT-GPHJXTMHSA-N. The full InChI is InChI=1S/C22H24FN5O7/c1-9-8-28-15-11(6-12-14(18(29)24-4-5-33-3)27-35-16(12)13(15)23)7-22(17(28)10(2)34-9)19(30)25-21(32)26-20(22)31/h6,9-10,17H,4-5,7-8H2,1-3H3,(H,24,29)(H2,25,26,30,31,32)/t9-,10+,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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 489.46 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-N-(2-methoxyethyl)-4',6'-dimethyl-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 45381964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).