(1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile

C30H31FN6O — CID 167037709

IUPAC(1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)cc(F)c6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H31FN6O/c1-5-23(38)37-14-30(15-37)6-7-36(13-30)28-19(11-32)25(18-9-17-10-21(26(18)34-28)29(17,3)4)24-16(2)8-22(31)27-20(24)12-33-35-27/h5,8,12,17,21H,1,6-7,9-10,13-15H2,2-4H3,(H,33,35)/t17-,21-/m0/s1
InChIKeyOFXOUBPSHGYGGC-UWJYYQICSA-N
MW510.62 g/mol
LogP4.85
Rot. Bonds3

About (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile

(1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile (PubChem CID 167037709) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile.

Molecular Properties

Compound Name(1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
PubChem CID167037709
Molecular FormulaC30H31FN6O
Molecular Weight510.62 g/mol
Exact Mass510.25
IUPAC Name(1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)cc(F)c6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H31FN6O/c1-5-23(38)37-14-30(15-37)6-7-36(13-30)28-19(11-32)25(18-9-17-10-21(26(18)34-28)29(17,3)4)24-16(2)8-22(31)27-20(24)12-33-35-27/h5,8,12,17,21H,1,6-7,9-10,13-15H2,2-4H3,(H,33,35)/t17-,21-/m0/s1
InChIKeyOFXOUBPSHGYGGC-UWJYYQICSA-N
XLogP4.85
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
The IUPAC name of (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile (CID 167037709) is (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile.
What is the SMILES notation for (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
The canonical SMILES for (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)cc(F)c6[nH]ncc56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
The InChIKey is OFXOUBPSHGYGGC-UWJYYQICSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-5-23(38)37-14-30(15-37)6-7-36(13-30)28-19(11-32)25(18-9-17-10-21(26(18)34-28)29(17,3)4)24-16(2)8-22(31)27-20(24)12-33-35-27/h5,8,12,17,21H,1,6-7,9-10,13-15H2,2-4H3,(H,33,35)/t17-,21-/m0/s1.
What are the key properties of (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
(1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile has a molecular weight of 510.62 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-6-(7-fluoro-5-methyl-1H-indazol-4-yl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile is sourced from PubChem (CID 167037709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).