1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C31H32FN3O2 — CID 167037519

IUPAC1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C31H32FN3O2/c1-4-25(37)35-16-31(17-35)9-10-34(15-31)29-27(32)26(22-14-20(36)11-18-7-5-6-8-21(18)22)23-12-19-13-24(28(23)33-29)30(19,2)3/h4-8,11,14,19,24,36H,1,9-10,12-13,15-17H2,2-3H3/t19-,24-/m0/s1
InChIKeyOODLIPAMTKJYFP-CYFREDJKSA-N
MW497.61 g/mol
LogP5.66
Rot. Bonds3

About 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037519) has the molecular formula C31H32FN3O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037519
Molecular FormulaC31H32FN3O2
Molecular Weight497.61 g/mol
Exact Mass497.25
IUPAC Name1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C31H32FN3O2/c1-4-25(37)35-16-31(17-35)9-10-34(15-31)29-27(32)26(22-14-20(36)11-18-7-5-6-8-21(18)22)23-12-19-13-24(28(23)33-29)30(19,2)3/h4-8,11,14,19,24,36H,1,9-10,12-13,15-17H2,2-3H3/t19-,24-/m0/s1
InChIKeyOODLIPAMTKJYFP-CYFREDJKSA-N
XLogP5.66
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one 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 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037519) is 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is OODLIPAMTKJYFP-CYFREDJKSA-N. The full InChI is InChI=1S/C31H32FN3O2/c1-4-25(37)35-16-31(17-35)9-10-34(15-31)29-27(32)26(22-14-20(36)11-18-7-5-6-8-21(18)22)23-12-19-13-24(28(23)33-29)30(19,2)3/h4-8,11,14,19,24,36H,1,9-10,12-13,15-17H2,2-3H3/t19-,24-/m0/s1.
What are the key properties of 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 497.61 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1R,9R)-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).