8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C21H21F3N4O3 — CID 167207551

About 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 167207551) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• PubChem CID: 167207551
• Molecular Formula: C21H21F3N4O3
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.16
• IUPAC Name: 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• SMILES: C[C@H]1C(O)CN1c1nc(-c2ccc3c(c2)OC(CF)CNC3=O)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C21H21F3N4O3/c1-10-15(29)9-28(10)20-26-17(14-4-5-21(23,24)18(14)27-20)11-2-3-13-16(6-11)31-12(7-22)8-25-19(13)30/h2-3,6,10,12,15,29H,4-5,7-9H2,1H3,(H,25,30)/t10-,12?,15?/m0/s1
• InChIKey: UURYXPXNWFLPGD-VLRKGOCCSA-N
• XLogP: 2.21
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The IUPAC name of 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 167207551) is 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

What is the SMILES notation for 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The canonical SMILES for 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is C[C@H]1C(O)CN1c1nc(-c2ccc3c(c2)OC(CF)CNC3=O)c2c(n1)C(F)(F)CC2.

What is the InChIKey of 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The InChIKey is UURYXPXNWFLPGD-VLRKGOCCSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-10-15(29)9-28(10)20-26-17(14-4-5-21(23,24)18(14)27-20)11-2-3-13-16(6-11)31-12(7-22)8-25-19(13)30/h2-3,6,10,12,15,29H,4-5,7-9H2,1H3,(H,25,30)/t10-,12?,15?/m0/s1.

What are the key properties of 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 434.42 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 167207551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).