(6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C39H44F3N5O7 — CID 162589643

About (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 162589643) has the molecular formula C39H44F3N5O7 and a molecular weight of 751.80 g/mol. Its IUPAC name is (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 162589643
• Molecular Formula: C39H44F3N5O7
• Molecular Weight: 751.80 g/mol
• Exact Mass: 751.32
• IUPAC Name: (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCN1CCN(CCCCOc3ccc(-c4nc5ccc(OC(F)(F)F)cc5o4)cc3O)CC1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C39H44F3N5O7/c1-50-35-23-29-31(43-25-27-7-6-14-47(27)38(29)49)24-36(35)52-20-5-3-13-46-17-15-45(16-18-46)12-2-4-19-51-33-11-8-26(21-32(33)48)37-44-30-10-9-28(22-34(30)53-37)54-39(40,41)42/h8-11,21-25,27,48H,2-7,12-20H2,1H3/t27-/m0/s1
• InChIKey: AXWXFABSROSLFG-MHZLTWQESA-N
• XLogP: 7.06
• TPSA: 122.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.80
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 162589643) is (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCN1CCN(CCCCOc3ccc(-c4nc5ccc(OC(F)(F)F)cc5o4)cc3O)CC1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is AXWXFABSROSLFG-MHZLTWQESA-N. The full InChI is InChI=1S/C39H44F3N5O7/c1-50-35-23-29-31(43-25-27-7-6-14-47(27)38(29)49)24-36(35)52-20-5-3-13-46-17-15-45(16-18-46)12-2-4-19-51-33-11-8-26(21-32(33)48)37-44-30-10-9-28(22-34(30)53-37)54-39(40,41)42/h8-11,21-25,27,48H,2-7,12-20H2,1H3/t27-/m0/s1.

What are the key properties of (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 751.80 g/mol, XLogP of 7.06, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[4-[4-[4-[2-hydroxy-4-[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]phenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 162589643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).