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

C20H26F3N3O4 — CID 163143552

IUPACmethyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2cccc(OC(F)(F)F)c2)N1C
InChIInChI=1S/C20H26F3N3O4/c1-25-14(6-7-17(27)29-2)11-24-19(28)18-16(25)8-9-26(18)12-13-4-3-5-15(10-13)30-20(21,22)23/h3-5,10,14,16,18H,6-9,11-12H2,1-2H3,(H,24,28)/t14-,16-,18-/m0/s1
InChIKeyKRQFQSGVIAXWHW-ZVZYQTTQSA-N
MW429.44 g/mol
LogP1.91
Rot. Bonds6

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

methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate (PubChem CID 163143552) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
PubChem CID163143552
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Namemethyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2cccc(OC(F)(F)F)c2)N1C
InChIInChI=1S/C20H26F3N3O4/c1-25-14(6-7-17(27)29-2)11-24-19(28)18-16(25)8-9-26(18)12-13-4-3-5-15(10-13)30-20(21,22)23/h3-5,10,14,16,18H,6-9,11-12H2,1-2H3,(H,24,28)/t14-,16-,18-/m0/s1
InChIKeyKRQFQSGVIAXWHW-ZVZYQTTQSA-N
XLogP1.91
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate with MolForge

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Related Compounds

(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
methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
CID 163154014
methyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
CID 45360810
methyl 3-[6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
CID 75111601
(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162799051
3-(6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl)-N,N-diethylpropanamide
CID 75111879
3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
CID 45361045
4-[[(2R,5aR,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 162806976
4-[[(2S,5aS,8aS)-1-methyl-5-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 163139779
(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162796510
3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 162796483
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360784

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate (CID 163143552) is methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate is COC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2cccc(OC(F)(F)F)c2)N1C.
What is the InChIKey of methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The InChIKey is KRQFQSGVIAXWHW-ZVZYQTTQSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-25-14(6-7-17(27)29-2)11-24-19(28)18-16(25)8-9-26(18)12-13-4-3-5-15(10-13)30-20(21,22)23/h3-5,10,14,16,18H,6-9,11-12H2,1-2H3,(H,24,28)/t14-,16-,18-/m0/s1.
What are the key properties of methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate has a molecular weight of 429.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate is sourced from PubChem (CID 163143552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).