9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile

C27H26F2N6O2 — CID 167037681

IUPAC9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)COCCC4(F)F)C2)C1
InChIInChI=1S/C27H26F2N6O2/c1-3-21(36)35-14-26(15-35)6-8-34(13-26)25-17(10-30)23(19-12-37-9-7-27(28,29)24(19)32-25)22-16(2)4-5-20-18(22)11-31-33-20/h3-5,11H,1,6-9,12-15H2,2H3,(H,31,33)
InChIKeyYAOVNEHHIGEOCW-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.04
Rot. Bonds3

About 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile

9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037681) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile
PubChem CID167037681
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)COCCC4(F)F)C2)C1
InChIInChI=1S/C27H26F2N6O2/c1-3-21(36)35-14-26(15-35)6-8-34(13-26)25-17(10-30)23(19-12-37-9-7-27(28,29)24(19)32-25)22-16(2)4-5-20-18(22)11-31-33-20/h3-5,11H,1,6-9,12-15H2,2H3,(H,31,33)
InChIKeyYAOVNEHHIGEOCW-UHFFFAOYSA-N
XLogP4.04
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile (CID 167037681) is 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)COCCC4(F)F)C2)C1.
What is the InChIKey of 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile?
The InChIKey is YAOVNEHHIGEOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-3-21(36)35-14-26(15-35)6-8-34(13-26)25-17(10-30)23(19-12-37-9-7-27(28,29)24(19)32-25)22-16(2)4-5-20-18(22)11-31-33-20/h3-5,11H,1,6-9,12-15H2,2H3,(H,31,33).
What are the key properties of 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile?
9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile has a molecular weight of 504.54 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-oxepino[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).