1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C28H32FN5O2 — CID 167037302

IUPAC1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H32FN5O2/c1-6-21(35)34-15-28(16-34)9-10-33(14-28)26-24(29)23(19-13-36-27(3,4)11-20(19)31-26)22-17(2)7-8-18-12-30-32(5)25(18)22/h6-8,12H,1,9-11,13-16H2,2-5H3
InChIKeyJSDPWZMGRIONKX-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.16
Rot. Bonds3

About 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037302) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037302
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H32FN5O2/c1-6-21(35)34-15-28(16-34)9-10-33(14-28)26-24(29)23(19-13-36-27(3,4)11-20(19)31-26)22-17(2)7-8-18-12-30-32(5)25(18)22/h6-8,12H,1,9-11,13-16H2,2-5H3
InChIKeyJSDPWZMGRIONKX-UHFFFAOYSA-N
XLogP4.16
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037302) is 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3F)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is JSDPWZMGRIONKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-6-21(35)34-15-28(16-34)9-10-33(14-28)26-24(29)23(19-13-36-27(3,4)11-20(19)31-26)22-17(2)7-8-18-12-30-32(5)25(18)22/h6-8,12H,1,9-11,13-16H2,2-5H3.
What are the key properties of 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 489.60 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(1,6-dimethylindazol-7-yl)-3-fluoro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).