(12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C33H24N4O4 — CID 121475755

IUPAC(12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESO=C1c2ccc(OCOc3ccc4c(c3)N=C[C@@H]3Cc5ccccc5N3C4=O)cc2N=C[C@@H]2Cc3ccccc3N12
InChIInChI=1S/C33H24N4O4/c38-32-26-11-9-24(15-28(26)34-17-22-13-20-5-1-3-7-30(20)36(22)32)40-19-41-25-10-12-27-29(16-25)35-18-23-14-21-6-2-4-8-31(21)37(23)33(27)39/h1-12,15-18,22-23H,13-14,19H2/t22-,23-/m0/s1
InChIKeyNPEVLVZNVGLIBF-GOTSBHOMSA-N
MW540.58 g/mol
LogP5.68
Rot. Bonds4

About (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 121475755) has the molecular formula C33H24N4O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID121475755
Molecular FormulaC33H24N4O4
Molecular Weight540.58 g/mol
Exact Mass540.18
IUPAC Name(12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESO=C1c2ccc(OCOc3ccc4c(c3)N=C[C@@H]3Cc5ccccc5N3C4=O)cc2N=C[C@@H]2Cc3ccccc3N12
InChIInChI=1S/C33H24N4O4/c38-32-26-11-9-24(15-28(26)34-17-22-13-20-5-1-3-7-30(20)36(22)32)40-19-41-25-10-12-27-29(16-25)35-18-23-14-21-6-2-4-8-31(21)37(23)33(27)39/h1-12,15-18,22-23H,13-14,19H2/t22-,23-/m0/s1
InChIKeyNPEVLVZNVGLIBF-GOTSBHOMSA-N
XLogP5.68
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 121475755) is (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is O=C1c2ccc(OCOc3ccc4c(c3)N=C[C@@H]3Cc5ccccc5N3C4=O)cc2N=C[C@@H]2Cc3ccccc3N12.
What is the InChIKey of (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is NPEVLVZNVGLIBF-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H24N4O4/c38-32-26-11-9-24(15-28(26)34-17-22-13-20-5-1-3-7-30(20)36(22)32)40-19-41-25-10-12-27-29(16-25)35-18-23-14-21-6-2-4-8-31(21)37(23)33(27)39/h1-12,15-18,22-23H,13-14,19H2/t22-,23-/m0/s1.
What are the key properties of (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 540.58 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 121475755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).