2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide

C30H38FN5O4 — CID 135188256

About 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide

2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 135188256) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 135188256
• Molecular Formula: C30H38FN5O4
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.29
• IUPAC Name: 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide
• SMILES: Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccc(NC3COC3)cc2)C(C)C)c1
• InChI: InChI=1S/C30H38FN5O4/c1-19(2)26(33-27(37)24-15-20(3)5-10-25(24)31)28(38)35-13-11-30(12-14-35)29(39)34(4)18-36(30)23-8-6-21(7-9-23)32-22-16-40-17-22/h5-10,15,19,22,26,32H,11-14,16-18H2,1-4H3,(H,33,37)/t26-/m1/s1
• InChIKey: OQWSWUWMZLIWFB-AREMUKBSSA-N
• XLogP: 3.00
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide (CID 135188256) is 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide is Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccc(NC3COC3)cc2)C(C)C)c1.

What is the InChIKey of 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide?

The InChIKey is OQWSWUWMZLIWFB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H38FN5O4/c1-19(2)26(33-27(37)24-15-20(3)5-10-25(24)31)28(38)35-13-11-30(12-14-35)29(39)34(4)18-36(30)23-8-6-21(7-9-23)32-22-16-40-17-22/h5-10,15,19,22,26,32H,11-14,16-18H2,1-4H3,(H,33,37)/t26-/m1/s1.

What are the key properties of 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide?

2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 551.66 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 135188256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).