(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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

C22H26FN5O5 — CID 45381874

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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
SMILESCCCN(C)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C22H26FN5O5/c1-5-6-27(4)18-13-7-12-8-22(19(29)24-21(31)25-20(22)30)17-11(3)32-10(2)9-28(17)15(12)14(23)16(13)33-26-18/h7,10-11,17H,5-6,8-9H2,1-4H3,(H2,24,25,29,30,31)/t10-,11+,17-/m1/s1
InChIKeyRCBUOEVVPLRUIV-VGTOOOLASA-N
MW459.48 g/mol
LogP1.70
Rot. Bonds3

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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 45381874) has the molecular formula C22H26FN5O5 and a molecular weight of 459.48 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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 CID45381874
Molecular FormulaC22H26FN5O5
Molecular Weight459.48 g/mol
Exact Mass459.19
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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
SMILESCCCN(C)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C22H26FN5O5/c1-5-6-27(4)18-13-7-12-8-22(19(29)24-21(31)25-20(22)30)17-11(3)32-10(2)9-28(17)15(12)14(23)16(13)33-26-18/h7,10-11,17H,5-6,8-9H2,1-4H3,(H2,24,25,29,30,31)/t10-,11+,17-/m1/s1
InChIKeyRCBUOEVVPLRUIV-VGTOOOLASA-N
XLogP1.70
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.70
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)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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 45381874) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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 CCCN(C)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-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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 RCBUOEVVPLRUIV-VGTOOOLASA-N. The full InChI is InChI=1S/C22H26FN5O5/c1-5-6-27(4)18-13-7-12-8-22(19(29)24-21(31)25-20(22)30)17-11(3)32-10(2)9-28(17)15(12)14(23)16(13)33-26-18/h7,10-11,17H,5-6,8-9H2,1-4H3,(H2,24,25,29,30,31)/t10-,11+,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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 459.48 g/mol, XLogP of 1.70, 3 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)-17'-fluoro-4',6'-dimethyl-13'-[methyl(propyl)amino]spiro[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 45381874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).