tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate

C27H29ClN4O4 — CID 68803179

About tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 68803179) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 68803179
• Molecular Formula: C27H29ClN4O4
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.19
• IUPAC Name: tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(COc2cc3c(cc2C#N)C(c2ccccc2Cl)=NCC(=O)N3)CC1
• InChI: InChI=1S/C27H29ClN4O4/c1-27(2,3)36-26(34)32-10-8-17(9-11-32)16-35-23-13-22-20(12-18(23)14-29)25(30-15-24(33)31-22)19-6-4-5-7-21(19)28/h4-7,12-13,17H,8-11,15-16H2,1-3H3,(H,31,33)
• InChIKey: SZZHAJWECIKVEC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate (CID 68803179) is tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cc3c(cc2C#N)C(c2ccccc2Cl)=NCC(=O)N3)CC1.

What is the InChIKey of tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is SZZHAJWECIKVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-27(2,3)36-26(34)32-10-8-17(9-11-32)16-35-23-13-22-20(12-18(23)14-29)25(30-15-24(33)31-22)19-6-4-5-7-21(19)28/h4-7,12-13,17H,8-11,15-16H2,1-3H3,(H,31,33).

What are the key properties of tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 509.01 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-(2-chlorophenyl)-7-cyano-2-oxo-1,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68803179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).