1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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

C30H34FN5O — CID 167037151

IUPAC1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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(-c5c(C)ccc6cnn(C)c56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H34FN5O/c1-6-22(37)36-15-30(16-36)9-10-35(14-30)28-25(31)24(20-11-19-12-21(26(20)33-28)29(19,3)4)23-17(2)7-8-18-13-32-34(5)27(18)23/h6-8,13,19,21H,1,9-12,14-16H2,2-5H3/t19-,21-/m0/s1
InChIKeyFPQQMEHPXONZTB-FPOVZHCZSA-N
MW499.63 g/mol
LogP4.99
Rot. Bonds3

About 1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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 167037151) has the molecular formula C30H34FN5O and a molecular weight of 499.63 g/mol. Its IUPAC name is 1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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 CID167037151
Molecular FormulaC30H34FN5O
Molecular Weight499.63 g/mol
Exact Mass499.27
IUPAC Name1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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(-c5c(C)ccc6cnn(C)c56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H34FN5O/c1-6-22(37)36-15-30(16-36)9-10-35(14-30)28-25(31)24(20-11-19-12-21(26(20)33-28)29(19,3)4)23-17(2)7-8-18-13-32-34(5)27(18)23/h6-8,13,19,21H,1,9-12,14-16H2,2-5H3/t19-,21-/m0/s1
InChIKeyFPQQMEHPXONZTB-FPOVZHCZSA-N
XLogP4.99
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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

Related Compounds

2,3-Dihydro-1-(5-methyl-1-phenylpyrazol4-yl carbonyl)-8-(4methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9955522
1-(1-Methyl-5-trifluoromethylpyrazol-4-carbonyl)-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 17947861
US20240059703, Example 1-10
CID 167037228
1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 167037250
US20240059703, Example 13-114
CID 167037280
1-[7-[7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 178310799
US20240059703, Example 14-72
CID 166432360
US20240059703, Example 2-5
CID 167037010
US20240059703, Example 2-31
CID 167037020
US20240059703, Example 12-15
CID 167037060
US20240059703, Example 1-4
CID 167037142
US20240059703, Example 14-2
CID 167037209

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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 167037151) is 1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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(-c5c(C)ccc6cnn(C)c56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of 1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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 FPQQMEHPXONZTB-FPOVZHCZSA-N. The full InChI is InChI=1S/C30H34FN5O/c1-6-22(37)36-15-30(16-36)9-10-35(14-30)28-25(31)24(20-11-19-12-21(26(20)33-28)29(19,3)4)23-17(2)7-8-18-13-32-34(5)27(18)23/h6-8,13,19,21H,1,9-12,14-16H2,2-5H3/t19-,21-/m0/s1.
What are the key properties of 1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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 499.63 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1R,9R)-6-(1,6-dimethylindazol-7-yl)-5-fluoro-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 167037151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).