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

C30H31IN2O4 — CID 90345599

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

(6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90345599) has the molecular formula C30H31IN2O4 and a molecular weight of 610.49 g/mol. Its IUPAC name is (6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90345599
• Molecular Formula: C30H31IN2O4
• Molecular Weight: 610.49 g/mol
• Exact Mass: 610.13
• IUPAC Name: (6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: Cc1ccc(Oc2ccc(OCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2I)cc1
• InChI: InChI=1S/C30H31IN2O4/c1-20-7-9-23(10-8-20)37-28-12-11-24(17-26(28)31)35-14-3-4-15-36-29-18-27-25(16-21(29)2)30(34)33-13-5-6-22(33)19-32-27/h7-12,16-19,22H,3-6,13-15H2,1-2H3/t22-/m0/s1
• InChIKey: UJVNKXHFSDOGIL-QFIPXVFZSA-N
• XLogP: 7.26
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90345599) is (6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1ccc(Oc2ccc(OCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2I)cc1.

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

The InChIKey is UJVNKXHFSDOGIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31IN2O4/c1-20-7-9-23(10-8-20)37-28-12-11-24(17-26(28)31)35-14-3-4-15-36-29-18-27-25(16-21(29)2)30(34)33-13-5-6-22(33)19-32-27/h7-12,16-19,22H,3-6,13-15H2,1-2H3/t22-/m0/s1.

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

(6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 610.49 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90345599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).