(4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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

C25H30FN5O5 — CID 67434435

IUPAC(4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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
SMILESC[C@H]1CN2c3c(cc4c(NCC5CCCCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C25H30FN5O5/c1-12-11-31-18-15(9-25(20(31)13(2)35-12)22(32)28-24(34)29-23(25)33)8-16-19(17(18)26)36-30-21(16)27-10-14-6-4-3-5-7-14/h8,12-14,20H,3-7,9-11H2,1-2H3,(H,27,30)(H2,28,29,32,33,34)/t12-,13+,20-/m0/s1
InChIKeyWQSIFWPBYFOARZ-RDXCRGQUSA-N
MW499.54 g/mol
LogP2.85
Rot. Bonds3

About (4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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 67434435) has the molecular formula C25H30FN5O5 and a molecular weight of 499.54 g/mol. Its IUPAC name is (4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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 CID67434435
Molecular FormulaC25H30FN5O5
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name(4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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
SMILESC[C@H]1CN2c3c(cc4c(NCC5CCCCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C25H30FN5O5/c1-12-11-31-18-15(9-25(20(31)13(2)35-12)22(32)28-24(34)29-23(25)33)8-16-19(17(18)26)36-30-21(16)27-10-14-6-4-3-5-7-14/h8,12-14,20H,3-7,9-11H2,1-2H3,(H,27,30)(H2,28,29,32,33,34)/t12-,13+,20-/m0/s1
InChIKeyWQSIFWPBYFOARZ-RDXCRGQUSA-N
XLogP2.85
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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 67434435) is (4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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(NCC5CCCCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1.
What is the InChIKey of (4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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 WQSIFWPBYFOARZ-RDXCRGQUSA-N. The full InChI is InChI=1S/C25H30FN5O5/c1-12-11-31-18-15(9-25(20(31)13(2)35-12)22(32)28-24(34)29-23(25)33)8-16-19(17(18)26)36-30-21(16)27-10-14-6-4-3-5-7-14/h8,12-14,20H,3-7,9-11H2,1-2H3,(H,27,30)(H2,28,29,32,33,34)/t12-,13+,20-/m0/s1.
What are the key properties of (4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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 499.54 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-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 67434435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).