(4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

C24H18ClFN6O5 — CID 58457184

IUPAC(4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILES[C-]#[N+]c1ccc(-c2noc3c(Cl)c4c(nc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cc1F
InChIInChI=1S/C24H18ClFN6O5/c1-9-8-32-18-14(7-24(20(32)10(2)36-9)21(33)29-23(35)30-22(24)34)28-17-16(31-37-19(17)15(18)25)11-4-5-13(27-3)12(26)6-11/h4-6,9-10,20H,7-8H2,1-2H3,(H2,29,30,33,34,35)/t9-,10+,20-/m1/s1
InChIKeyNXCNASGAEQGJFI-ZJNREGCTSA-N
MW524.90 g/mol
LogP3.12
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (PubChem CID 58457184) has the molecular formula C24H18ClFN6O5 and a molecular weight of 524.90 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
PubChem CID58457184
Molecular FormulaC24H18ClFN6O5
Molecular Weight524.90 g/mol
Exact Mass524.10
IUPAC Name(4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
SMILES[C-]#[N+]c1ccc(-c2noc3c(Cl)c4c(nc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cc1F
InChIInChI=1S/C24H18ClFN6O5/c1-9-8-32-18-14(7-24(20(32)10(2)36-9)21(33)29-23(35)30-22(24)34)28-17-16(31-37-19(17)15(18)25)11-4-5-13(27-3)12(26)6-11/h4-6,9-10,20H,7-8H2,1-2H3,(H2,29,30,33,34,35)/t9-,10+,20-/m1/s1
InChIKeyNXCNASGAEQGJFI-ZJNREGCTSA-N
XLogP3.12
TPSA131.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.90
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-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'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione (CID 58457184) is (4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is [C-]#[N+]c1ccc(-c2noc3c(Cl)c4c(nc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cc1F.
What is the InChIKey of (4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
The InChIKey is NXCNASGAEQGJFI-ZJNREGCTSA-N. The full InChI is InChI=1S/C24H18ClFN6O5/c1-9-8-32-18-14(7-24(20(32)10(2)36-9)21(33)29-23(35)30-22(24)34)28-17-16(31-37-19(17)15(18)25)11-4-5-13(27-3)12(26)6-11/h4-6,9-10,20H,7-8H2,1-2H3,(H2,29,30,33,34,35)/t9-,10+,20-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione has a molecular weight of 524.90 g/mol, XLogP of 3.12, 1 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'-chloro-13'-(3-fluoro-4-isocyanophenyl)-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione is sourced from PubChem (CID 58457184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).