(2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C27H31F3N4O3 — CID 163177769

About (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 163177769) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
• PubChem CID: 163177769
• Molecular Formula: C27H31F3N4O3
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
• SMILES: CN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@@H]1CCN2Cc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C27H31F3N4O3/c1-32-20(9-10-24(35)34-14-11-19-6-2-3-8-22(19)34)16-31-26(36)25-23(32)12-13-33(25)17-18-5-4-7-21(15-18)37-27(28,29)30/h2-8,15,20,23,25H,9-14,16-17H2,1H3,(H,31,36)/t20-,23-,25-/m0/s1
• InChIKey: XYVJSYSZXWJKMH-OPHFCASCSA-N
• XLogP: 3.33
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

The IUPAC name of (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 163177769) is (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

What is the SMILES notation for (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

The canonical SMILES for (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@@H]1CCN2Cc1cccc(OC(F)(F)F)c1.

What is the InChIKey of (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

The InChIKey is XYVJSYSZXWJKMH-OPHFCASCSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-32-20(9-10-24(35)34-14-11-19-6-2-3-8-22(19)34)16-31-26(36)25-23(32)12-13-33(25)17-18-5-4-7-21(15-18)37-27(28,29)30/h2-8,15,20,23,25H,9-14,16-17H2,1H3,(H,31,36)/t20-,23-,25-/m0/s1.

What are the key properties of (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?

(2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 516.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 163177769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).