(6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C25H23BrN2O2 — CID 1219478

About (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1219478) has the molecular formula C25H23BrN2O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1219478
• Molecular Formula: C25H23BrN2O2
• Molecular Weight: 463.38 g/mol
• Exact Mass: 462.09
• IUPAC Name: (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C25H23BrN2O2/c1-25(2)13-19-23(20(29)14-25)24(28-18-6-4-3-5-17(18)27-19)22-12-11-21(30-22)15-7-9-16(26)10-8-15/h3-12,24,27-28H,13-14H2,1-2H3/t24-/m0/s1
• InChIKey: IVYTWYDQSTVDGF-DEOSSOPVSA-N
• XLogP: 6.93
• TPSA: 54.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 1219478) is (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccc(Br)cc2)o1.

What is the InChIKey of (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is IVYTWYDQSTVDGF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23BrN2O2/c1-25(2)13-19-23(20(29)14-25)24(28-18-6-4-3-5-17(18)27-19)22-12-11-21(30-22)15-7-9-16(26)10-8-15/h3-12,24,27-28H,13-14H2,1-2H3/t24-/m0/s1.

What are the key properties of (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

(6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 463.38 g/mol, XLogP of 6.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1219478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).