4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

C26H28FN3O2 — CID 134549279

IUPAC4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
SMILESCc1c(CCN2CCC3(CC2)CCN(c2cc(C#N)ccc2F)C3)ccc2c1COC2=O
InChIInChI=1S/C26H28FN3O2/c1-18-20(3-4-21-22(18)16-32-25(21)31)6-10-29-11-7-26(8-12-29)9-13-30(17-26)24-14-19(15-28)2-5-23(24)27/h2-5,14H,6-13,16-17H2,1H3
InChIKeyYTVBNRVRIHVSBQ-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.21
Rot. Bonds4

About 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 134549279) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
PubChem CID134549279
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
SMILESCc1c(CCN2CCC3(CC2)CCN(c2cc(C#N)ccc2F)C3)ccc2c1COC2=O
InChIInChI=1S/C26H28FN3O2/c1-18-20(3-4-21-22(18)16-32-25(21)31)6-10-29-11-7-26(8-12-29)9-13-30(17-26)24-14-19(15-28)2-5-23(24)27/h2-5,14H,6-13,16-17H2,1H3
InChIKeyYTVBNRVRIHVSBQ-UHFFFAOYSA-N
XLogP4.21
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 134549266
5-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 134549297
6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine
CID 144785645
4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile
CID 130388380
5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 145069647
4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
CID 144785639
4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
CID 145064531
4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3H-2-benzofuran-1-one
CID 130388379
N-(4-cyano-2-methylphenyl)-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 118050101
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 144557635
6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
CID 70833911
5-[(3R,9aS)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile
CID 90350573

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?
The IUPAC name of 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 134549279) is 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is Cc1c(CCN2CCC3(CC2)CCN(c2cc(C#N)ccc2F)C3)ccc2c1COC2=O.
What is the InChIKey of 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?
The InChIKey is YTVBNRVRIHVSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-18-20(3-4-21-22(18)16-32-25(21)31)6-10-29-11-7-26(8-12-29)9-13-30(17-26)24-14-19(15-28)2-5-23(24)27/h2-5,14H,6-13,16-17H2,1H3.
What are the key properties of 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?
4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 433.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 134549279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).