(6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C23H22Cl2N2O2 — CID 2279168

About (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2279168) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2279168
• Molecular Formula: C23H22Cl2N2O2
• Molecular Weight: 429.35 g/mol
• Exact Mass: 428.11
• IUPAC Name: (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCC(=O)N1c2ccccc2NC2=CCCC(=O)[C@@H]2[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H22Cl2N2O2/c1-2-6-21(29)27-19-9-4-3-7-17(19)26-18-8-5-10-20(28)22(18)23(27)15-12-11-14(24)13-16(15)25/h3-4,7-9,11-13,22-23,26H,2,5-6,10H2,1H3/t22-,23+/m1/s1
• InChIKey: UQRLPKHEVMZKNN-PKTZIBPZSA-N
• XLogP: 6.16
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2279168) is (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCC(=O)N1c2ccccc2NC2=CCCC(=O)[C@@H]2[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is UQRLPKHEVMZKNN-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c1-2-6-21(29)27-19-9-4-3-7-17(19)26-18-8-5-10-20(28)22(18)23(27)15-12-11-14(24)13-16(15)25/h3-4,7-9,11-13,22-23,26H,2,5-6,10H2,1H3/t22-,23+/m1/s1.

What are the key properties of (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 429.35 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,6aR)-5-butanoyl-6-(2,4-dichlorophenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2279168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).