(2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile

C26H29FN4O3 — CID 170028668

IUPAC(2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile
SMILESCN1CC2(C1)OC(=O)c1ccc(-c3ccc(C[C@@H](C#N)NCC4CNCCCO4)c(F)c3)cc12
InChIInChI=1S/C26H29FN4O3/c1-31-15-26(16-31)23-10-17(5-6-22(23)25(32)34-26)18-3-4-19(24(27)11-18)9-20(12-28)30-14-21-13-29-7-2-8-33-21/h3-6,10-11,20-21,29-30H,2,7-9,13-16H2,1H3/t20-,21?/m0/s1
InChIKeyRQHRWCCVIPNONB-BGERDNNASA-N
MW464.54 g/mol
LogP2.21
Rot. Bonds6

About (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile

(2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile (PubChem CID 170028668) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile.

Molecular Properties

Compound Name(2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile
PubChem CID170028668
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name(2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile
SMILESCN1CC2(C1)OC(=O)c1ccc(-c3ccc(C[C@@H](C#N)NCC4CNCCCO4)c(F)c3)cc12
InChIInChI=1S/C26H29FN4O3/c1-31-15-26(16-31)23-10-17(5-6-22(23)25(32)34-26)18-3-4-19(24(27)11-18)9-20(12-28)30-14-21-13-29-7-2-8-33-21/h3-6,10-11,20-21,29-30H,2,7-9,13-16H2,1H3/t20-,21?/m0/s1
InChIKeyRQHRWCCVIPNONB-BGERDNNASA-N
XLogP2.21
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile?
The IUPAC name of (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile (CID 170028668) is (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile.
What is the SMILES notation for (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile?
The canonical SMILES for (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile is CN1CC2(C1)OC(=O)c1ccc(-c3ccc(C[C@@H](C#N)NCC4CNCCCO4)c(F)c3)cc12.
What is the InChIKey of (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile?
The InChIKey is RQHRWCCVIPNONB-BGERDNNASA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-31-15-26(16-31)23-10-17(5-6-22(23)25(32)34-26)18-3-4-19(24(27)11-18)9-20(12-28)30-14-21-13-29-7-2-8-33-21/h3-6,10-11,20-21,29-30H,2,7-9,13-16H2,1H3/t20-,21?/m0/s1.
What are the key properties of (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile?
(2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile has a molecular weight of 464.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-fluoro-4-(1'-methyl-1-oxospiro[2-benzofuran-3,3'-azetidine]-5-yl)phenyl]-2-(1,4-oxazepan-2-ylmethylamino)propanenitrile is sourced from PubChem (CID 170028668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).