6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one

C42H32N4O6 — CID 155174627

About 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one

6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one (PubChem CID 155174627) has the molecular formula C42H32N4O6 and a molecular weight of 688.74 g/mol. Its IUPAC name is 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one.

Molecular Properties

• Compound Name: 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one
• PubChem CID: 155174627
• Molecular Formula: C42H32N4O6
• Molecular Weight: 688.74 g/mol
• Exact Mass: 688.23
• IUPAC Name: 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one
• SMILES: COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)c1)N=C=C1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C42H32N4O6/c1-49-37-17-31-33(43-21-29-15-27-10-3-5-12-35(27)45(29)41(31)47)19-39(37)51-23-25-8-7-9-26(14-25)24-52-40-20-34-32(18-38(40)50-2)42(48)46-30(22-44-34)16-28-11-4-6-13-36(28)46/h3-14,17-21,29H,15-16,23-24H2,1-2H3/t29-/m0/s1
• InChIKey: BSKRKWZXGMVWJT-LJAQVGFWSA-N
• XLogP: 7.55
• TPSA: 102.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.74
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one?

The IUPAC name of 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one (CID 155174627) is 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one.

What is the SMILES notation for 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one?

The canonical SMILES for 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one is COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)c1)N=C=C1Cc3ccccc3N1C2=O.

What is the InChIKey of 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one?

The InChIKey is BSKRKWZXGMVWJT-LJAQVGFWSA-N. The full InChI is InChI=1S/C42H32N4O6/c1-49-37-17-31-33(43-21-29-15-27-10-3-5-12-35(27)45(29)41(31)47)19-39(37)51-23-25-8-7-9-26(14-25)24-52-40-20-34-32(18-38(40)50-2)42(48)46-30(22-44-34)16-28-11-4-6-13-36(28)46/h3-14,17-21,29H,15-16,23-24H2,1-2H3/t29-/m0/s1.

What are the key properties of 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one?

6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one has a molecular weight of 688.74 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]methoxy]-5-methoxy-1,9-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,9,10,13,15,17-octaen-2-one is sourced from PubChem (CID 155174627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).