(1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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

C30H31F3N4O2 — CID 167037985

IUPAC(1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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(OC)cc(C(F)(F)F)c5)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H31F3N4O2/c1-5-24(38)37-15-29(16-37)6-7-36(14-29)27-22(13-34)25(17-8-19(30(31,32)33)10-20(9-17)39-4)21-11-18-12-23(26(21)35-27)28(18,2)3/h5,8-10,18,23H,1,6-7,11-12,14-16H2,2-4H3/t18-,23-/m0/s1
InChIKeyIUZRIUVUCXADLQ-MBSDFSHPSA-N
MW536.60 g/mol
LogP5.56
Rot. Bonds4

About (1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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-[3-methoxy-5-(trifluoromethyl)phenyl]-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 167037985) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is (1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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-[3-methoxy-5-(trifluoromethyl)phenyl]-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 CID167037985
Molecular FormulaC30H31F3N4O2
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Name(1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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(OC)cc(C(F)(F)F)c5)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H31F3N4O2/c1-5-24(38)37-15-29(16-37)6-7-36(14-29)27-22(13-34)25(17-8-19(30(31,32)33)10-20(9-17)39-4)21-11-18-12-23(26(21)35-27)28(18,2)3/h5,8-10,18,23H,1,6-7,11-12,14-16H2,2-4H3/t18-,23-/m0/s1
InChIKeyIUZRIUVUCXADLQ-MBSDFSHPSA-N
XLogP5.56
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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-[3-methoxy-5-(trifluoromethyl)phenyl]-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-[3-methoxy-5-(trifluoromethyl)phenyl]-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 167037985) is (1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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-[3-methoxy-5-(trifluoromethyl)phenyl]-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-[3-methoxy-5-(trifluoromethyl)phenyl]-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(OC)cc(C(F)(F)F)c5)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of (1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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 IUZRIUVUCXADLQ-MBSDFSHPSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-5-24(38)37-15-29(16-37)6-7-36(14-29)27-22(13-34)25(17-8-19(30(31,32)33)10-20(9-17)39-4)21-11-18-12-23(26(21)35-27)28(18,2)3/h5,8-10,18,23H,1,6-7,11-12,14-16H2,2-4H3/t18-,23-/m0/s1.
What are the key properties of (1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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-[3-methoxy-5-(trifluoromethyl)phenyl]-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 536.60 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-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 167037985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).