(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one

C50H54N4O6S — CID 162294076

About (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 162294076) has the molecular formula C50H54N4O6S and a molecular weight of 839.07 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 162294076
• Molecular Formula: C50H54N4O6S
• Molecular Weight: 839.07 g/mol
• Exact Mass: 838.38
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COc1cc2c(cc1OCc1cc(CCS(=O)CC(C)C)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4C)c1)N(C)C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C50H54N4O6S/c1-31(2)30-61(57)16-15-33-18-34(28-59-46-24-44-40(17-32(46)3)49(55)53-38(26-51(44)4)21-36-11-7-9-13-42(36)53)20-35(19-33)29-60-48-25-45-41(23-47(48)58-6)50(56)54-39(27-52(45)5)22-37-12-8-10-14-43(37)54/h7-14,17-20,23-25,31,38-39H,15-16,21-22,26-30H2,1-6H3/t38-,39-,61?/m0/s1
• InChIKey: FUMOAHRMDMDVIU-HIADKLTMSA-N
• XLogP: 8.15
• TPSA: 91.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.07
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one (CID 162294076) is (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cc(CCS(=O)CC(C)C)cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CN4C)c1)N(C)C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is FUMOAHRMDMDVIU-HIADKLTMSA-N. The full InChI is InChI=1S/C50H54N4O6S/c1-31(2)30-61(57)16-15-33-18-34(28-59-46-24-44-40(17-32(46)3)49(55)53-38(26-51(44)4)21-36-11-7-9-13-42(36)53)20-35(19-33)29-60-48-25-45-41(23-47(48)58-6)50(56)54-39(27-52(45)5)22-37-12-8-10-14-43(37)54/h7-14,17-20,23-25,31,38-39H,15-16,21-22,26-30H2,1-6H3/t38-,39-,61?/m0/s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 839.07 g/mol, XLogP of 8.15, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 162294076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).