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

C31H30F3N5O — CID 167037079

IUPAC(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6cc(C(F)(F)F)[nH]c56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C31H30F3N5O/c1-4-24(40)39-15-30(16-39)8-9-38(14-30)28-21(13-35)25(20-11-18-12-22(27(20)37-28)29(18,2)3)19-7-5-6-17-10-23(31(32,33)34)36-26(17)19/h4-7,10,18,22,36H,1,8-9,11-12,14-16H2,2-3H3/t18-,22-/m0/s1
InChIKeyABIWWUFHFNSBEW-AVRDEDQJSA-N
MW545.61 g/mol
LogP6.03
Rot. Bonds3

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

(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile (PubChem CID 167037079) has the molecular formula C31H30F3N5O and a molecular weight of 545.61 g/mol. Its IUPAC name is (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile.

Molecular Properties

Compound Name(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
PubChem CID167037079
Molecular FormulaC31H30F3N5O
Molecular Weight545.61 g/mol
Exact Mass545.24
IUPAC Name(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6cc(C(F)(F)F)[nH]c56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C31H30F3N5O/c1-4-24(40)39-15-30(16-39)8-9-38(14-30)28-21(13-35)25(20-11-18-12-22(27(20)37-28)29(18,2)3)19-7-5-6-17-10-23(31(32,33)34)36-26(17)19/h4-7,10,18,22,36H,1,8-9,11-12,14-16H2,2-3H3/t18-,22-/m0/s1
InChIKeyABIWWUFHFNSBEW-AVRDEDQJSA-N
XLogP6.03
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-[3-[[5-Methyl-2-(trifluoromethyl)indolo[2,3-b]quinolin-11-yl]amino]propyl]-3-phenyl-urea
CID 136244923
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 2-105
CID 167037410
US20240059703, Example 13-96
CID 167037690
US20240059703, Example 12-11
CID 167037709
US20240059703, Example 13-79
CID 170925889
US20240059703, Example 13-80
CID 170925910
US20240059703, Example 1-13
CID 171362915
US20240059703, Example 1-39
CID 171362924

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
The IUPAC name of (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile (CID 167037079) is (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile.
What is the SMILES notation for (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
The canonical SMILES for (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6cc(C(F)(F)F)[nH]c56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
The InChIKey is ABIWWUFHFNSBEW-AVRDEDQJSA-N. The full InChI is InChI=1S/C31H30F3N5O/c1-4-24(40)39-15-30(16-39)8-9-38(14-30)28-21(13-35)25(20-11-18-12-22(27(20)37-28)29(18,2)3)19-7-5-6-17-10-23(31(32,33)34)36-26(17)19/h4-7,10,18,22,36H,1,8-9,11-12,14-16H2,2-3H3/t18-,22-/m0/s1.
What are the key properties of (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile?
(1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile has a molecular weight of 545.61 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6-[2-(trifluoromethyl)-1H-indol-7-yl]-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile is sourced from PubChem (CID 167037079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).