7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one

C50H58F2N4O8 — CID 174185831

About 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 174185831) has the molecular formula C50H58F2N4O8 and a molecular weight of 881.03 g/mol. Its IUPAC name is 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

• Compound Name: 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
• PubChem CID: 174185831
• Molecular Formula: C50H58F2N4O8
• Molecular Weight: 881.03 g/mol
• Exact Mass: 880.42
• IUPAC Name: 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
• SMILES: O=C1CCCc2cc(C(O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc(F)c2N1.O=C1CCCc2cc(C(O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc(F)c2N1
• InChI: InChI=1S/2C25H29FN2O4/c2*26-21-10-17(9-16-5-4-8-23(30)27-24(16)21)22(29)14-28-13-18-11-20(12-25(18,31)15-28)32-19-6-2-1-3-7-19/h2*1-3,6-7,9-10,18,20,22,29,31H,4-5,8,11-15H2,(H,27,30)/t2*18-,20+,22?,25-/m11/s1
• InChIKey: UQWFGKKXMRDLFY-JFZPDFFFSA-N
• XLogP: 6.08
• TPSA: 164.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.03
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one?

The IUPAC name of 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 174185831) is 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one.

What is the SMILES notation for 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one?

The canonical SMILES for 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(C(O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc(F)c2N1.O=C1CCCc2cc(C(O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc(F)c2N1.

What is the InChIKey of 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one?

The InChIKey is UQWFGKKXMRDLFY-JFZPDFFFSA-N. The full InChI is InChI=1S/2C25H29FN2O4/c2*26-21-10-17(9-16-5-4-8-23(30)27-24(16)21)22(29)14-28-13-18-11-20(12-25(18,31)15-28)32-19-6-2-1-3-7-19/h2*1-3,6-7,9-10,18,20,22,29,31H,4-5,8,11-15H2,(H,27,30)/t2*18-,20+,22?,25-/m11/s1.

What are the key properties of 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one?

7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 881.03 g/mol, XLogP of 6.08, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 174185831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).