2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C28H36FN5O4S — CID 90360908

About 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 90360908) has the molecular formula C28H36FN5O4S and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
• PubChem CID: 90360908
• Molecular Formula: C28H36FN5O4S
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
• SMILES: O=C(CF)N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1
• InChI: InChI=1S/C28H36FN5O4S/c29-18-25(35)33-10-3-19-1-2-23(17-20(19)4-11-33)38-22-5-12-34(13-6-22)28-31-24-9-16-39(36)26(24)27(32-28)30-21-7-14-37-15-8-21/h1-2,17,21-22H,3-16,18H2,(H,30,31,32)
• InChIKey: AVXRFOWRMMXCCJ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?

The IUPAC name of 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 90360908) is 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

What is the SMILES notation for 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?

The canonical SMILES for 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is O=C(CF)N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1.

What is the InChIKey of 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?

The InChIKey is AVXRFOWRMMXCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O4S/c29-18-25(35)33-10-3-19-1-2-23(17-20(19)4-11-33)38-22-5-12-34(13-6-22)28-31-24-9-16-39(36)26(24)27(32-28)30-21-7-14-37-15-8-21/h1-2,17,21-22H,3-16,18H2,(H,30,31,32).

What are the key properties of 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?

2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 557.69 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 90360908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).