1-[7-[(1R,9R)-5-fluoro-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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

C29H32FN5O — CID 166432360

IUPAC1-[7-[(1R,9R)-5-fluoro-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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)ccc6[nH]ncc56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C29H32FN5O/c1-5-22(36)35-14-29(15-35)8-9-34(13-29)27-25(30)24(23-16(2)6-7-21-19(23)12-31-33-21)18-10-17-11-20(26(18)32-27)28(17,3)4/h5-7,12,17,20H,1,8-11,13-15H2,2-4H3,(H,31,33)/t17-,20-/m0/s1
InChIKeyXEXKHEPHFWFQLK-PXNSSMCTSA-N
MW485.61 g/mol
LogP4.98
Rot. Bonds3

About 1-[7-[(1R,9R)-5-fluoro-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 166432360) has the molecular formula C29H32FN5O and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[7-[(1R,9R)-5-fluoro-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 CID166432360
Molecular FormulaC29H32FN5O
Molecular Weight485.61 g/mol
Exact Mass485.26
IUPAC Name1-[7-[(1R,9R)-5-fluoro-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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)ccc6[nH]ncc56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C29H32FN5O/c1-5-22(36)35-14-29(15-35)8-9-34(13-29)27-25(30)24(23-16(2)6-7-21-19(23)12-31-33-21)18-10-17-11-20(26(18)32-27)28(17,3)4/h5-7,12,17,20H,1,8-11,13-15H2,2-4H3,(H,31,33)/t17-,20-/m0/s1
InChIKeyXEXKHEPHFWFQLK-PXNSSMCTSA-N
XLogP4.98
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.98
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-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 166432360) is 1-[7-[(1R,9R)-5-fluoro-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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)ccc6[nH]ncc56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of 1-[7-[(1R,9R)-5-fluoro-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 XEXKHEPHFWFQLK-PXNSSMCTSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-5-22(36)35-14-29(15-35)8-9-34(13-29)27-25(30)24(23-16(2)6-7-21-19(23)12-31-33-21)18-10-17-11-20(26(18)32-27)28(17,3)4/h5-7,12,17,20H,1,8-11,13-15H2,2-4H3,(H,31,33)/t17-,20-/m0/s1.
What are the key properties of 1-[7-[(1R,9R)-5-fluoro-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 485.61 g/mol, XLogP of 4.98, 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-10,10-dimethyl-6-(5-methyl-1H-indazol-4-yl)-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 166432360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).