9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one

C43H36N4O7 — CID 153370008

About 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one

9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 153370008) has the molecular formula C43H36N4O7 and a molecular weight of 720.78 g/mol. Its IUPAC name is 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 153370008
• Molecular Formula: C43H36N4O7
• Molecular Weight: 720.78 g/mol
• Exact Mass: 720.26
• IUPAC Name: 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COc1cc2c(cc1OCc1cc(O)cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3(C)C=N4)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C43H36N4O7/c1-43-20-28-9-5-7-11-36(28)47(43)42(50)32-17-38(52-3)40(19-34(32)45-24-43)54-23-26-12-25(13-30(48)14-26)22-53-39-18-33-31(16-37(39)51-2)41(49)46-29(21-44-33)15-27-8-4-6-10-35(27)46/h4-14,16-19,21,24,29,48H,15,20,22-23H2,1-3H3/t29-,43?/m0/s1
• InChIKey: INBGIXYVAWQGBZ-APZRGAJHSA-N
• XLogP: 7.53
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.78
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one (CID 153370008) is 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cc(O)cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3(C)C=N4)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is INBGIXYVAWQGBZ-APZRGAJHSA-N. The full InChI is InChI=1S/C43H36N4O7/c1-43-20-28-9-5-7-11-36(28)47(43)42(50)32-17-38(52-3)40(19-34(32)45-24-43)54-23-26-12-25(13-30(48)14-26)22-53-39-18-33-31(16-37(39)51-2)41(49)46-29(21-44-33)15-27-8-4-6-10-35(27)46/h4-14,16-19,21,24,29,48H,15,20,22-23H2,1-3H3/t29-,43?/m0/s1.

What are the key properties of 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one?

9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 720.78 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 153370008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).