(12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C38H35N4O7P — CID 122413128

About (12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 122413128) has the molecular formula C38H35N4O7P and a molecular weight of 690.69 g/mol. Its IUPAC name is (12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 122413128
• Molecular Formula: C38H35N4O7P
• Molecular Weight: 690.69 g/mol
• Exact Mass: 690.22
• IUPAC Name: (12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: CCP(=O)(COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2)COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2
• InChI: InChI=1S/C38H35N4O7P/c1-4-50(45,21-48-35-17-29-27(15-33(35)46-2)37(43)41-25(19-39-29)13-23-9-5-7-11-31(23)41)22-49-36-18-30-28(16-34(36)47-3)38(44)42-26(20-40-30)14-24-10-6-8-12-32(24)42/h5-12,15-20,25-26H,4,13-14,21-22H2,1-3H3/t25-,26-/m0/s1
• InChIKey: HVGFLAOEMPBIPA-UIOOFZCWSA-N
• XLogP: 7.03
• TPSA: 119.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.69
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 122413128) is (12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

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

The canonical SMILES for (12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is CCP(=O)(COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2)COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C=N2.

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

The InChIKey is HVGFLAOEMPBIPA-UIOOFZCWSA-N. The full InChI is InChI=1S/C38H35N4O7P/c1-4-50(45,21-48-35-17-29-27(15-33(35)46-2)37(43)41-25(19-39-29)13-23-9-5-7-11-31(23)41)22-49-36-18-30-28(16-34(36)47-3)38(44)42-26(20-40-30)14-24-10-6-8-12-32(24)42/h5-12,15-20,25-26H,4,13-14,21-22H2,1-3H3/t25-,26-/m0/s1.

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

(12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 690.69 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 122413128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).