(1R,9R)-6-(2-chloro-3-fluoro-5-hydroxyphenyl)-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

C28H28ClFN4O2 — CID 167037466

IUPAC(1R,9R)-6-(2-chloro-3-fluoro-5-hydroxyphenyl)-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(-c5cc(O)cc(F)c5Cl)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C28H28ClFN4O2/c1-4-22(36)34-13-28(14-34)5-6-33(12-28)26-19(11-31)23(17-9-16(35)10-21(30)24(17)29)18-7-15-8-20(25(18)32-26)27(15,2)3/h4,9-10,15,20,35H,1,5-8,12-14H2,2-3H3/t15-,20-/m0/s1
InChIKeyAYCVIMRCBOCBRM-YWZLYKJASA-N
MW507.01 g/mol
LogP5.03
Rot. Bonds3

About (1R,9R)-6-(2-chloro-3-fluoro-5-hydroxyphenyl)-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-(2-chloro-3-fluoro-5-hydroxyphenyl)-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 167037466) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is (1R,9R)-6-(2-chloro-3-fluoro-5-hydroxyphenyl)-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-(2-chloro-3-fluoro-5-hydroxyphenyl)-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 CID167037466
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC Name(1R,9R)-6-(2-chloro-3-fluoro-5-hydroxyphenyl)-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(-c5cc(O)cc(F)c5Cl)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C28H28ClFN4O2/c1-4-22(36)34-13-28(14-34)5-6-33(12-28)26-19(11-31)23(17-9-16(35)10-21(30)24(17)29)18-7-15-8-20(25(18)32-26)27(15,2)3/h4,9-10,15,20,35H,1,5-8,12-14H2,2-3H3/t15-,20-/m0/s1
InChIKeyAYCVIMRCBOCBRM-YWZLYKJASA-N
XLogP5.03
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.03
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-(2-chloro-3-fluoro-5-hydroxyphenyl)-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-(2-chloro-3-fluoro-5-hydroxyphenyl)-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-(2-chloro-3-fluoro-5-hydroxyphenyl)-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 167037466) is (1R,9R)-6-(2-chloro-3-fluoro-5-hydroxyphenyl)-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-(2-chloro-3-fluoro-5-hydroxyphenyl)-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-(2-chloro-3-fluoro-5-hydroxyphenyl)-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(-c5cc(O)cc(F)c5Cl)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of (1R,9R)-6-(2-chloro-3-fluoro-5-hydroxyphenyl)-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 AYCVIMRCBOCBRM-YWZLYKJASA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c1-4-22(36)34-13-28(14-34)5-6-33(12-28)26-19(11-31)23(17-9-16(35)10-21(30)24(17)29)18-7-15-8-20(25(18)32-26)27(15,2)3/h4,9-10,15,20,35H,1,5-8,12-14H2,2-3H3/t15-,20-/m0/s1.
What are the key properties of (1R,9R)-6-(2-chloro-3-fluoro-5-hydroxyphenyl)-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-(2-chloro-3-fluoro-5-hydroxyphenyl)-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 507.01 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-6-(2-chloro-3-fluoro-5-hydroxyphenyl)-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 167037466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).