(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione

C27H28FN7O6 — CID 143975099

About (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione

(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione (PubChem CID 143975099) has the molecular formula C27H28FN7O6 and a molecular weight of 565.56 g/mol. Its IUPAC name is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione.

Molecular Properties

• Compound Name: (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione
• PubChem CID: 143975099
• Molecular Formula: C27H28FN7O6
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.21
• IUPAC Name: (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione
• SMILES: C[C@@H]1CN2c3c(cc4c(-c5ccnc(N6CCOCC6)n5)noc4c3F)CC3(C(=O)NC(=O)NC4OC43)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C27H28FN7O6/c1-12-11-35-19-14(10-27(21(35)13(2)39-12)22-23(40-22)31-26(37)32-24(27)36)9-15-18(33-41-20(15)17(19)28)16-3-4-29-25(30-16)34-5-7-38-8-6-34/h3-4,9,12-13,21-23H,5-8,10-11H2,1-2H3,(H2,31,32,36,37)/t12-,13+,21-,22?,23?,27?/m1/s1
• InChIKey: CRTRKVHZGJWCHN-UZJMBJPMSA-N
• XLogP: 1.35
• TPSA: 147.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione?

The IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione (CID 143975099) is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione.

What is the SMILES notation for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione?

The canonical SMILES for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione is C[C@@H]1CN2c3c(cc4c(-c5ccnc(N6CCOCC6)n5)noc4c3F)CC3(C(=O)NC(=O)NC4OC43)[C@H]2[C@H](C)O1.

What is the InChIKey of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione?

The InChIKey is CRTRKVHZGJWCHN-UZJMBJPMSA-N. The full InChI is InChI=1S/C27H28FN7O6/c1-12-11-35-19-14(10-27(21(35)13(2)39-12)22-23(40-22)31-26(37)32-24(27)36)9-15-18(33-41-20(15)17(19)28)16-3-4-29-25(30-16)34-5-7-38-8-6-34/h3-4,9,12-13,21-23H,5-8,10-11H2,1-2H3,(H2,31,32,36,37)/t12-,13+,21-,22?,23?,27?/m1/s1.

What are the key properties of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione?

(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione has a molecular weight of 565.56 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione is sourced from PubChem (CID 143975099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).