2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H31F4N5O3 — CID 164869078

About 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869078) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869078
• Molecular Formula: C29H31F4N5O3
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.24
• IUPAC Name: 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5C)COC4)c2)C3=O)CCCO1
• InChI: InChI=1S/C29H31F4N5O3/c1-18-12-37(7-4-8-41-18)13-19-9-22-23(24(10-19)29(31,32)33)14-38(27(22)39)21-6-3-5-20(11-21)28(15-40-16-28)25(30)26-35-34-17-36(26)2/h3,5-6,9-11,17-18,25H,4,7-8,12-16H2,1-2H3/t18?,25-/m1/s1
• InChIKey: SMKNTDDOUZECOY-IXXGTQFESA-N
• XLogP: 4.58
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869078) is 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5C)COC4)c2)C3=O)CCCO1.

What is the InChIKey of 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is SMKNTDDOUZECOY-IXXGTQFESA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-18-12-37(7-4-8-41-18)13-19-9-22-23(24(10-19)29(31,32)33)14-38(27(22)39)21-6-3-5-20(11-21)28(15-40-16-28)25(30)26-35-34-17-36(26)2/h3,5-6,9-11,17-18,25H,4,7-8,12-16H2,1-2H3/t18?,25-/m1/s1.

What are the key properties of 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 573.59 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).