(6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C29H29FN2O4 — CID 90345581

About (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90345581) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90345581
• Molecular Formula: C29H29FN2O4
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.21
• IUPAC Name: (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: Cc1ccc(Oc2ccc(OCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2F)cc1
• InChI: InChI=1S/C29H29FN2O4/c1-19-6-8-22(9-7-19)36-27-11-10-23(16-25(27)30)34-13-4-14-35-28-17-26-24(15-20(28)2)29(33)32-12-3-5-21(32)18-31-26/h6-11,15-18,21H,3-5,12-14H2,1-2H3/t21-/m0/s1
• InChIKey: DALZAJRTGYSSEM-NRFANRHFSA-N
• XLogP: 6.40
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90345581) is (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1ccc(Oc2ccc(OCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2F)cc1.

What is the InChIKey of (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is DALZAJRTGYSSEM-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29FN2O4/c1-19-6-8-22(9-7-19)36-27-11-10-23(16-25(27)30)34-13-4-14-35-28-17-26-24(15-20(28)2)29(33)32-12-3-5-21(32)18-31-26/h6-11,15-18,21H,3-5,12-14H2,1-2H3/t21-/m0/s1.

What are the key properties of (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 488.56 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90345581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).