(1R,9R)-6-(6-fluoro-1H-indol-7-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

C30H30FN5O — CID 167037060

IUPAC(1R,9R)-6-(6-fluoro-1H-indol-7-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(F)ccc6cc[nH]c56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H30FN5O/c1-4-23(37)36-15-30(16-36)8-10-35(14-30)28-20(13-32)24(25-22(31)6-5-17-7-9-33-26(17)25)19-11-18-12-21(27(19)34-28)29(18,2)3/h4-7,9,18,21,33H,1,8,10-12,14-16H2,2-3H3/t18-,21-/m0/s1
InChIKeyQMKKMEPNMTYUBG-RXVVDRJESA-N
MW495.60 g/mol
LogP5.15
Rot. Bonds3

About (1R,9R)-6-(6-fluoro-1H-indol-7-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-(6-fluoro-1H-indol-7-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 167037060) has the molecular formula C30H30FN5O and a molecular weight of 495.60 g/mol. Its IUPAC name is (1R,9R)-6-(6-fluoro-1H-indol-7-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-(6-fluoro-1H-indol-7-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 CID167037060
Molecular FormulaC30H30FN5O
Molecular Weight495.60 g/mol
Exact Mass495.24
IUPAC Name(1R,9R)-6-(6-fluoro-1H-indol-7-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(F)ccc6cc[nH]c56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIInChI=1S/C30H30FN5O/c1-4-23(37)36-15-30(16-36)8-10-35(14-30)28-20(13-32)24(25-22(31)6-5-17-7-9-33-26(17)25)19-11-18-12-21(27(19)34-28)29(18,2)3/h4-7,9,18,21,33H,1,8,10-12,14-16H2,2-3H3/t18-,21-/m0/s1
InChIKeyQMKKMEPNMTYUBG-RXVVDRJESA-N
XLogP5.15
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,9R)-6-(6-fluoro-1H-indol-7-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-(6-fluoro-1H-indol-7-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-(6-fluoro-1H-indol-7-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 167037060) is (1R,9R)-6-(6-fluoro-1H-indol-7-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-(6-fluoro-1H-indol-7-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-(6-fluoro-1H-indol-7-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(F)ccc6cc[nH]c56)c3C#N)C[C@H]3C[C@@H]4C3(C)C)C2)C1.
What is the InChIKey of (1R,9R)-6-(6-fluoro-1H-indol-7-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 QMKKMEPNMTYUBG-RXVVDRJESA-N. The full InChI is InChI=1S/C30H30FN5O/c1-4-23(37)36-15-30(16-36)8-10-35(14-30)28-20(13-32)24(25-22(31)6-5-17-7-9-33-26(17)25)19-11-18-12-21(27(19)34-28)29(18,2)3/h4-7,9,18,21,33H,1,8,10-12,14-16H2,2-3H3/t18-,21-/m0/s1.
What are the key properties of (1R,9R)-6-(6-fluoro-1H-indol-7-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-(6-fluoro-1H-indol-7-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 495.60 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-6-(6-fluoro-1H-indol-7-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 167037060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).