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

C47H47F2N5O3 — CID 53467139

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

(6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53467139) has the molecular formula C47H47F2N5O3 and a molecular weight of 767.92 g/mol. Its IUPAC name is (6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 53467139
• Molecular Formula: C47H47F2N5O3
• Molecular Weight: 767.92 g/mol
• Exact Mass: 767.36
• IUPAC Name: (6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCN1CCN(CCCn3c4ccc(-c5ccc(F)cc5)cc4c4cc(-c5ccc(F)cc5)ccc43)CC1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C47H47F2N5O3/c1-56-45-29-41-42(50-31-38-5-2-20-53(38)47(41)55)30-46(45)57-26-4-19-52-24-22-51(23-25-52)18-3-21-54-43-16-10-34(32-6-12-36(48)13-7-32)27-39(43)40-28-35(11-17-44(40)54)33-8-14-37(49)15-9-33/h6-17,27-31,38H,2-5,18-26H2,1H3/t38-/m0/s1
• InChIKey: PYSDGZPEOLECOH-LHEWISCISA-N
• XLogP: 9.21
• TPSA: 62.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.92
LogP ≤ 5	9.21
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-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53467139) is (6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-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-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCN1CCN(CCCn3c4ccc(-c5ccc(F)cc5)cc4c4cc(-c5ccc(F)cc5)ccc43)CC1)N=C[C@@H]1CCCN1C2=O.

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

The InChIKey is PYSDGZPEOLECOH-LHEWISCISA-N. The full InChI is InChI=1S/C47H47F2N5O3/c1-56-45-29-41-42(50-31-38-5-2-20-53(38)47(41)55)30-46(45)57-26-4-19-52-24-22-51(23-25-52)18-3-21-54-43-16-10-34(32-6-12-36(48)13-7-32)27-39(43)40-28-35(11-17-44(40)54)33-8-14-37(49)15-9-33/h6-17,27-31,38H,2-5,18-26H2,1H3/t38-/m0/s1.

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

(6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 767.92 g/mol, XLogP of 9.21, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53467139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).