7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

C30H30Cl2N4O3 — CID 59103918

About 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one

7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 59103918) has the molecular formula C30H30Cl2N4O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 59103918
• Molecular Formula: C30H30Cl2N4O3
• Molecular Weight: 565.50 g/mol
• Exact Mass: 564.17
• IUPAC Name: 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
• SMILES: [H]/N=C(\C)N1CCC(Oc2ccc(CN3C(=O)CN(C(=O)c4ccc(Cl)cc4)Cc4cc(Cl)ccc43)cc2)CC1
• InChI: InChI=1S/C30H30Cl2N4O3/c1-20(33)34-14-12-27(13-15-34)39-26-9-2-21(3-10-26)17-36-28-11-8-25(32)16-23(28)18-35(19-29(36)37)30(38)22-4-6-24(31)7-5-22/h2-11,16,27,33H,12-15,17-19H2,1H3/b33-20+
• InChIKey: VYXHRCUGMAHHDF-FMFFXOCNSA-N
• XLogP: 6.02
• TPSA: 76.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one (CID 59103918) is 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is [H]/N=C(\C)N1CCC(Oc2ccc(CN3C(=O)CN(C(=O)c4ccc(Cl)cc4)Cc4cc(Cl)ccc43)cc2)CC1.

What is the InChIKey of 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is VYXHRCUGMAHHDF-FMFFXOCNSA-N. The full InChI is InChI=1S/C30H30Cl2N4O3/c1-20(33)34-14-12-27(13-15-34)39-26-9-2-21(3-10-26)17-36-28-11-8-25(32)16-23(28)18-35(19-29(36)37)30(38)22-4-6-24(31)7-5-22/h2-11,16,27,33H,12-15,17-19H2,1H3/b33-20+.

What are the key properties of 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one?

7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 565.50 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(4-chlorobenzoyl)-1-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 59103918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).