(6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C33H40N4O6 — CID 66916167

IUPAC(6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc2c(c1)N=C[C@@H]1C(OCCCCCCCOC3CCN4C(=O)c5ccc(OC)cc5N=C[C@H]34)CCN1C2=O
InChIInChI=1S/C33H40N4O6/c1-40-22-8-10-24-26(18-22)34-20-28-30(12-14-36(28)32(24)38)42-16-6-4-3-5-7-17-43-31-13-15-37-29(31)21-35-27-19-23(41-2)9-11-25(27)33(37)39/h8-11,18-21,28-31H,3-7,12-17H2,1-2H3/t28-,29-,30?,31?/m1/s1
InChIKeyLDJFMBGTNOMXQC-GCFFAKTISA-N
MW588.71 g/mol
LogP4.99
Rot. Bonds12

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

(6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 66916167) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID66916167
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Name(6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc2c(c1)N=C[C@@H]1C(OCCCCCCCOC3CCN4C(=O)c5ccc(OC)cc5N=C[C@H]34)CCN1C2=O
InChIInChI=1S/C33H40N4O6/c1-40-22-8-10-24-26(18-22)34-20-28-30(12-14-36(28)32(24)38)42-16-6-4-3-5-7-17-43-31-13-15-37-29(31)21-35-27-19-23(41-2)9-11-25(27)33(37)39/h8-11,18-21,28-31H,3-7,12-17H2,1-2H3/t28-,29-,30?,31?/m1/s1
InChIKeyLDJFMBGTNOMXQC-GCFFAKTISA-N
XLogP4.99
TPSA102.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 66916167) is (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc2c(c1)N=C[C@@H]1C(OCCCCCCCOC3CCN4C(=O)c5ccc(OC)cc5N=C[C@H]34)CCN1C2=O.
What is the InChIKey of (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is LDJFMBGTNOMXQC-GCFFAKTISA-N. The full InChI is InChI=1S/C33H40N4O6/c1-40-22-8-10-24-26(18-22)34-20-28-30(12-14-36(28)32(24)38)42-16-6-4-3-5-7-17-43-31-13-15-37-29(31)21-35-27-19-23(41-2)9-11-25(27)33(37)39/h8-11,18-21,28-31H,3-7,12-17H2,1-2H3/t28-,29-,30?,31?/m1/s1.
What are the key properties of (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 588.71 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-7-[7-[[(6aR)-3-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-7-yl]oxy]heptoxy]-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 66916167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).