(1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C25H33FN6O5S — CID 142579898

About (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 142579898) has the molecular formula C25H33FN6O5S and a molecular weight of 548.64 g/mol. Its IUPAC name is (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 142579898
• Molecular Formula: C25H33FN6O5S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.22
• IUPAC Name: (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: Cc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Nc2nnc3n2[C@H](COC(C)C)COc2ccc(F)cc2-3)nc1
• InChI: InChI=1S/C25H33FN6O5S/c1-14(2)35-12-19-13-36-21-8-7-18(26)9-20(21)24-29-30-25(32(19)24)31-38(33,34)17(6)22(37-15(3)4)23-27-10-16(5)11-28-23/h7-11,14-15,17,19,22H,12-13H2,1-6H3,(H,30,31)/t17-,19+,22+/m0/s1
• InChIKey: WWDSGYLWMOBXPR-LRXVAGHRSA-N
• XLogP: 3.84
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 142579898) is (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is Cc1cnc([C@H](OC(C)C)[C@H](C)S(=O)(=O)Nc2nnc3n2[C@H](COC(C)C)COc2ccc(F)cc2-3)nc1.

What is the InChIKey of (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is WWDSGYLWMOBXPR-LRXVAGHRSA-N. The full InChI is InChI=1S/C25H33FN6O5S/c1-14(2)35-12-19-13-36-21-8-7-18(26)9-20(21)24-29-30-25(32(19)24)31-38(33,34)17(6)22(37-15(3)4)23-27-10-16(5)11-28-23/h7-11,14-15,17,19,22H,12-13H2,1-6H3,(H,30,31)/t17-,19+,22+/m0/s1.

What are the key properties of (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 548.64 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[(5R)-10-fluoro-5-(propan-2-yloxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 142579898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).