3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate

C24H27F2NO2 — CID 10949372

IUPAC3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1[C@@H]2c3ccc(F)cc3CN1Cc1ccc(F)cc12
InChIInChI=1S/C24H27F2NO2/c1-24(2,3)23(28)29-10-4-5-21-22-19-9-8-17(25)11-16(19)14-27(21)13-15-6-7-18(26)12-20(15)22/h6-9,11-12,21-22H,4-5,10,13-14H2,1-3H3/t21-,22+/m0/s1
InChIKeyOZAWHRXZPVFVIM-FCHUYYIVSA-N
MW399.48 g/mol
LogP5.16
Rot. Bonds4

About 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate

3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate (PubChem CID 10949372) has the molecular formula C24H27F2NO2 and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate
PubChem CID10949372
Molecular FormulaC24H27F2NO2
Molecular Weight399.48 g/mol
Exact Mass399.20
IUPAC Name3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1[C@@H]2c3ccc(F)cc3CN1Cc1ccc(F)cc12
InChIInChI=1S/C24H27F2NO2/c1-24(2,3)23(28)29-10-4-5-21-22-19-9-8-17(25)11-16(19)14-27(21)13-15-6-7-18(26)12-20(15)22/h6-9,11-12,21-22H,4-5,10,13-14H2,1-3H3/t21-,22+/m0/s1
InChIKeyOZAWHRXZPVFVIM-FCHUYYIVSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate (CID 10949372) is 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[C@H]1[C@@H]2c3ccc(F)cc3CN1Cc1ccc(F)cc12.
What is the InChIKey of 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is OZAWHRXZPVFVIM-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H27F2NO2/c1-24(2,3)23(28)29-10-4-5-21-22-19-9-8-17(25)11-16(19)14-27(21)13-15-6-7-18(26)12-20(15)22/h6-9,11-12,21-22H,4-5,10,13-14H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate?
3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 399.48 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,17S)-4,13-difluoro-9-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaen-17-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10949372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).