1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one

C25H33F4N5O3 — CID 155802961

About 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one

1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 155802961) has the molecular formula C25H33F4N5O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
• PubChem CID: 155802961
• Molecular Formula: C25H33F4N5O3
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.25
• IUPAC Name: 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
• SMILES: O=C(CCc1ccc(OC(F)(F)F)c(F)c1)N1CC[C@@H]2CN(C(=O)C3CCC4NNNC4C3)C[C@@H]2CC1
• InChI: InChI=1S/C25H33F4N5O3/c26-19-11-15(1-5-22(19)37-25(27,28)29)2-6-23(35)33-9-7-17-13-34(14-18(17)8-10-33)24(36)16-3-4-20-21(12-16)31-32-30-20/h1,5,11,16-18,20-21,30-32H,2-4,6-10,12-14H2/t16?,17-,18+,20?,21?
• InChIKey: LBVLERHTKLSKME-CIZJQDALSA-N
• XLogP: 2.50
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?

The IUPAC name of 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one (CID 155802961) is 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one.

What is the SMILES notation for 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?

The canonical SMILES for 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCc1ccc(OC(F)(F)F)c(F)c1)N1CC[C@@H]2CN(C(=O)C3CCC4NNNC4C3)C[C@@H]2CC1.

What is the InChIKey of 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?

The InChIKey is LBVLERHTKLSKME-CIZJQDALSA-N. The full InChI is InChI=1S/C25H33F4N5O3/c26-19-11-15(1-5-22(19)37-25(27,28)29)2-6-23(35)33-9-7-17-13-34(14-18(17)8-10-33)24(36)16-3-4-20-21(12-16)31-32-30-20/h1,5,11,16-18,20-21,30-32H,2-4,6-10,12-14H2/t16?,17-,18+,20?,21?.

What are the key properties of 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one?

1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 527.56 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 155802961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).