(4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione

C28H33FN10O6 — CID 162647203

About (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione

(4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione (PubChem CID 162647203) has the molecular formula C28H33FN10O6 and a molecular weight of 624.63 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione.

Molecular Properties

• Compound Name: (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione
• PubChem CID: 162647203
• Molecular Formula: C28H33FN10O6
• Molecular Weight: 624.63 g/mol
• Exact Mass: 624.26
• IUPAC Name: (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione
• SMILES: C[C@@H]1CN2c3c(cc4c(-n5ncnc5NCC(=O)N5CC[C@H](N(C)C)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C28H33FN10O6/c1-13-10-38-20-15(8-28(22(38)14(2)44-13)24(41)33-27(43)34-25(28)42)7-17-21(19(20)29)45-35-23(17)39-26(31-12-32-39)30-9-18(40)37-6-5-16(11-37)36(3)4/h7,12-14,16,22H,5-6,8-11H2,1-4H3,(H,30,31,32)(H2,33,34,41,42,43)/t13-,14+,16+,22-/m1/s1
• InChIKey: AOEBMMJURHUNRK-JLXHKYTDSA-N
• XLogP: 0.01
• TPSA: 180.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione?

The IUPAC name of (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione (CID 162647203) is (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione.

What is the SMILES notation for (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione?

The canonical SMILES for (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione is C[C@@H]1CN2c3c(cc4c(-n5ncnc5NCC(=O)N5CC[C@H](N(C)C)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.

What is the InChIKey of (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione?

The InChIKey is AOEBMMJURHUNRK-JLXHKYTDSA-N. The full InChI is InChI=1S/C28H33FN10O6/c1-13-10-38-20-15(8-28(22(38)14(2)44-13)24(41)33-27(43)34-25(28)42)7-17-21(19(20)29)45-35-23(17)39-26(31-12-32-39)30-9-18(40)37-6-5-16(11-37)36(3)4/h7,12-14,16,22H,5-6,8-11H2,1-4H3,(H,30,31,32)(H2,33,34,41,42,43)/t13-,14+,16+,22-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione?

(4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione has a molecular weight of 624.63 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-13'-[5-[[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]amino]-1,2,4-triazol-1-yl]-17'-fluoro-4',6'-dimethylspiro[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]-2,4,6-trione is sourced from PubChem (CID 162647203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).