4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C28H28FN5O2 — CID 167037464

IUPAC4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ccc(F)c6cc[nH]c56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H28FN5O2/c1-4-23(35)34-15-28(16-34)8-10-33(14-28)26-19(12-30)24(20-13-36-27(2,3)11-22(20)32-26)18-5-6-21(29)17-7-9-31-25(17)18/h4-7,9,31H,1,8,10-11,13-16H2,2-3H3
InChIKeyCCULVNQGKMXZHS-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.32
Rot. Bonds3

About 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037464) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID167037464
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ccc(F)c6cc[nH]c56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H28FN5O2/c1-4-23(35)34-15-28(16-34)8-10-33(14-28)26-19(12-30)24(20-13-36-27(2,3)11-22(20)32-26)18-5-6-21(29)17-7-9-31-25(17)18/h4-7,9,31H,1,8,10-11,13-16H2,2-3H3
InChIKeyCCULVNQGKMXZHS-UHFFFAOYSA-N
XLogP4.32
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile with MolForge

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Related Compounds

US20240059703, Example 13-95
CID 167037691
US20240059703, Example 13-47
CID 167037055
US20240059703, Example 13-45
CID 167037093
US20240059703, Example 13-99
CID 167037101
US20240059703, Example 14-54
CID 167037293
US20240059703, Example 14-101
CID 167037302
US20240059703, Example 13-147
CID 167037441
US20240059703, Example 13-149
CID 167037498
US20240059703, Example 14-83
CID 170925771
US20240059703, Example 30-1
CID 170925850
US20240059703, Example 13-157
CID 170925906
US20240059703, Example 2-30
CID 167037021

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 167037464) is 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ccc(F)c6cc[nH]c56)c3C#N)COC(C)(C)C4)C2)C1.
What is the InChIKey of 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is CCULVNQGKMXZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-4-23(35)34-15-28(16-34)8-10-33(14-28)26-19(12-30)24(20-13-36-27(2,3)11-22(20)32-26)18-5-6-21(29)17-7-9-31-25(17)18/h4-7,9,31H,1,8,10-11,13-16H2,2-3H3.
What are the key properties of 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 485.56 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).