(6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C39H46ClN5O6 — CID 53464665

About (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53464665) has the molecular formula C39H46ClN5O6 and a molecular weight of 716.28 g/mol. Its IUPAC name is (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 53464665
• Molecular Formula: C39H46ClN5O6
• Molecular Weight: 716.28 g/mol
• Exact Mass: 715.31
• IUPAC Name: (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc(-c2nc3ccc(Cl)cc3o2)ccc1OCCCCN1CCN(CCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)CC1
• InChI: InChI=1S/C39H46ClN5O6/c1-47-35-22-27(38-42-31-11-10-28(40)23-34(31)51-38)9-12-33(35)49-20-5-3-13-43-16-18-44(19-17-43)14-4-6-21-50-37-25-32-30(24-36(37)48-2)39(46)45-15-7-8-29(45)26-41-32/h9-12,22-26,29H,3-8,13-21H2,1-2H3/t29-/m0/s1
• InChIKey: ASJCDQWDOUDOKS-LJAQVGFWSA-N
• XLogP: 7.12
• TPSA: 102.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.28
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53464665) is (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc(-c2nc3ccc(Cl)cc3o2)ccc1OCCCCN1CCN(CCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)CC1.

What is the InChIKey of (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is ASJCDQWDOUDOKS-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H46ClN5O6/c1-47-35-22-27(38-42-31-11-10-28(40)23-34(31)51-38)9-12-33(35)49-20-5-3-13-43-16-18-44(19-17-43)14-4-6-21-50-37-25-32-30(24-36(37)48-2)39(46)45-15-7-8-29(45)26-41-32/h9-12,22-26,29H,3-8,13-21H2,1-2H3/t29-/m0/s1.

What are the key properties of (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 716.28 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[4-[4-[4-[4-(6-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53464665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).