(12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C26H23N3O5 — CID 126609255

About (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 126609255) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 126609255
• Molecular Formula: C26H23N3O5
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.16
• IUPAC Name: (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: COCc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H23N3O5/c1-16-7-22-23(27-13-21-11-19-5-3-4-6-24(19)28(21)26(22)30)12-25(16)34-15-18-8-17(14-33-2)9-20(10-18)29(31)32/h3-10,12-13,21H,11,14-15H2,1-2H3/t21-/m0/s1
• InChIKey: KRATZHRNFVCVPN-NRFANRHFSA-N
• XLogP: 4.92
• TPSA: 94.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 126609255) is (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COCc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc([N+](=O)[O-])c1.

What is the InChIKey of (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is KRATZHRNFVCVPN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-16-7-22-23(27-13-21-11-19-5-3-4-6-24(19)28(21)26(22)30)12-25(16)34-15-18-8-17(14-33-2)9-20(10-18)29(31)32/h3-10,12-13,21H,11,14-15H2,1-2H3/t21-/m0/s1.

What are the key properties of (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

(12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 457.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126609255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).