methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate

C17H20N2O5 — CID 513441

IUPACmethyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate
SMILESCOC(=O)CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C17H20N2O5/c1-22-14-8-12-13(9-15(14)24-7-5-16(20)23-2)18-10-11-4-3-6-19(11)17(12)21/h8-11H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyNARFTINXSTWTEK-NSHDSACASA-N
MW332.36 g/mol
LogP1.96
Rot. Bonds5

About methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate

methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate (PubChem CID 513441) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate
PubChem CID513441
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate
SMILESCOC(=O)CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C17H20N2O5/c1-22-14-8-12-13(9-15(14)24-7-5-16(20)23-2)18-10-11-4-3-6-19(11)17(12)21/h8-11H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyNARFTINXSTWTEK-NSHDSACASA-N
XLogP1.96
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate?
The IUPAC name of methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate (CID 513441) is methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate.
What is the SMILES notation for methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate?
The canonical SMILES for methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate is COC(=O)CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2.
What is the InChIKey of methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate?
The InChIKey is NARFTINXSTWTEK-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O5/c1-22-14-8-12-13(9-15(14)24-7-5-16(20)23-2)18-10-11-4-3-6-19(11)17(12)21/h8-11H,3-7H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate?
methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate has a molecular weight of 332.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate is sourced from PubChem (CID 513441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).