(6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C42H33F6N3O5 — CID 53468829

About (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53468829) has the molecular formula C42H33F6N3O5 and a molecular weight of 773.73 g/mol. Its IUPAC name is (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 53468829
• Molecular Formula: C42H33F6N3O5
• Molecular Weight: 773.73 g/mol
• Exact Mass: 773.23
• IUPAC Name: (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCn1c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c3cc(-c4ccc(OC(F)(F)F)cc4)ccc31)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C42H33F6N3O5/c1-53-38-22-34-35(49-24-29-4-2-17-50(29)40(34)52)23-39(38)54-19-3-18-51-36-15-9-27(25-5-11-30(12-6-25)55-41(43,44)45)20-32(36)33-21-28(10-16-37(33)51)26-7-13-31(14-8-26)56-42(46,47)48/h5-16,20-24,29H,2-4,17-19H2,1H3/t29-/m0/s1
• InChIKey: VRAFNULSFCDUHM-LJAQVGFWSA-N
• XLogP: 10.72
• TPSA: 74.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.73
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53468829) is (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCn1c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c3cc(-c4ccc(OC(F)(F)F)cc4)ccc31)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is VRAFNULSFCDUHM-LJAQVGFWSA-N. The full InChI is InChI=1S/C42H33F6N3O5/c1-53-38-22-34-35(49-24-29-4-2-17-50(29)40(34)52)23-39(38)54-19-3-18-51-36-15-9-27(25-5-11-30(12-6-25)55-41(43,44)45)20-32(36)33-21-28(10-16-37(33)51)26-7-13-31(14-8-26)56-42(46,47)48/h5-16,20-24,29H,2-4,17-19H2,1H3/t29-/m0/s1.

What are the key properties of (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 773.73 g/mol, XLogP of 10.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[3,6-bis[4-(trifluoromethoxy)phenyl]carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53468829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).