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

C24H28FN5O5 — CID 67433972

IUPAC(4'S,6'R,7'R)-13'-(azepan-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
SMILESC[C@H]1CN2c3c(cc4c(N5CCCCCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C24H28FN5O5/c1-12-11-30-17-14(10-24(19(30)13(2)34-12)21(31)26-23(33)27-22(24)32)9-15-18(16(17)25)35-28-20(15)29-7-5-3-4-6-8-29/h9,12-13,19H,3-8,10-11H2,1-2H3,(H2,26,27,31,32,33)/t12-,13+,19-/m0/s1
InChIKeyGUNPEGAKCPOUSN-QUJCMNEKSA-N
MW485.52 g/mol
LogP2.24
Rot. Bonds1

About (4'S,6'R,7'R)-13'-(azepan-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'S,6'R,7'R)-13'-(azepan-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 67433972) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is (4'S,6'R,7'R)-13'-(azepan-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'S,6'R,7'R)-13'-(azepan-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 CID67433972
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC Name(4'S,6'R,7'R)-13'-(azepan-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
SMILESC[C@H]1CN2c3c(cc4c(N5CCCCCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C24H28FN5O5/c1-12-11-30-17-14(10-24(19(30)13(2)34-12)21(31)26-23(33)27-22(24)32)9-15-18(16(17)25)35-28-20(15)29-7-5-3-4-6-8-29/h9,12-13,19H,3-8,10-11H2,1-2H3,(H2,26,27,31,32,33)/t12-,13+,19-/m0/s1
InChIKeyGUNPEGAKCPOUSN-QUJCMNEKSA-N
XLogP2.24
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.24
H-Bond Donors ≤ 52
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'-(azepan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'S,6'R,7'R)-13'-(azepan-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'S,6'R,7'R)-13'-(azepan-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 67433972) is (4'S,6'R,7'R)-13'-(azepan-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'S,6'R,7'R)-13'-(azepan-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'S,6'R,7'R)-13'-(azepan-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(N5CCCCCC5)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'-(azepan-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 GUNPEGAKCPOUSN-QUJCMNEKSA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-12-11-30-17-14(10-24(19(30)13(2)34-12)21(31)26-23(33)27-22(24)32)9-15-18(16(17)25)35-28-20(15)29-7-5-3-4-6-8-29/h9,12-13,19H,3-8,10-11H2,1-2H3,(H2,26,27,31,32,33)/t12-,13+,19-/m0/s1.
What are the key properties of (4'S,6'R,7'R)-13'-(azepan-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'S,6'R,7'R)-13'-(azepan-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 485.52 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6'R,7'R)-13'-(azepan-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 67433972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).