1-[7-[(1R,9R)-5-fluoro-6-(5-hydroxy-2-methylphenyl)-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

C28H32FN3O2 — CID 167037150

IUPAC1-[7-[(1R,9R)-5-fluoro-6-(5-hydroxy-2-methylphenyl)-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)ccc5C)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C28H32FN3O2/c1-5-22(34)32-14-28(15-32)8-9-31(13-28)26-24(29)23(19-12-18(33)7-6-16(19)2)20-10-17-11-21(25(20)30-26)27(17,3)4/h5-7,12,17,21,33H,1,8-11,13-15H2,2-4H3/t17-,21-/m0/s1
InChIKeyARVPIFCKVDXHAZ-UWJYYQICSA-N
MW461.58 g/mol
LogP4.81
Rot. Bonds3

About 1-[7-[(1R,9R)-5-fluoro-6-(5-hydroxy-2-methylphenyl)-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-(5-hydroxy-2-methylphenyl)-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 167037150) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 1-[7-[(1R,9R)-5-fluoro-6-(5-hydroxy-2-methylphenyl)-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-(5-hydroxy-2-methylphenyl)-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 CID167037150
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name1-[7-[(1R,9R)-5-fluoro-6-(5-hydroxy-2-methylphenyl)-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)ccc5C)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C28H32FN3O2/c1-5-22(34)32-14-28(15-32)8-9-31(13-28)26-24(29)23(19-12-18(33)7-6-16(19)2)20-10-17-11-21(25(20)30-26)27(17,3)4/h5-7,12,17,21,33H,1,8-11,13-15H2,2-4H3/t17-,21-/m0/s1
InChIKeyARVPIFCKVDXHAZ-UWJYYQICSA-N
XLogP4.81
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.81
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-(5-hydroxy-2-methylphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1R,9R)-5-fluoro-6-(5-hydroxy-2-methylphenyl)-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-(5-hydroxy-2-methylphenyl)-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 167037150) is 1-[7-[(1R,9R)-5-fluoro-6-(5-hydroxy-2-methylphenyl)-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-(5-hydroxy-2-methylphenyl)-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-(5-hydroxy-2-methylphenyl)-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)ccc5C)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of 1-[7-[(1R,9R)-5-fluoro-6-(5-hydroxy-2-methylphenyl)-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 ARVPIFCKVDXHAZ-UWJYYQICSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-5-22(34)32-14-28(15-32)8-9-31(13-28)26-24(29)23(19-12-18(33)7-6-16(19)2)20-10-17-11-21(25(20)30-26)27(17,3)4/h5-7,12,17,21,33H,1,8-11,13-15H2,2-4H3/t17-,21-/m0/s1.
What are the key properties of 1-[7-[(1R,9R)-5-fluoro-6-(5-hydroxy-2-methylphenyl)-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-(5-hydroxy-2-methylphenyl)-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 461.58 g/mol, XLogP of 4.81, 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-(5-hydroxy-2-methylphenyl)-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 167037150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).