tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate

C30H32BrClFN3O4 — CID 167946959

About tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate

tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate (PubChem CID 167946959) has the molecular formula C30H32BrClFN3O4 and a molecular weight of 632.96 g/mol. Its IUPAC name is tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
• PubChem CID: 167946959
• Molecular Formula: C30H32BrClFN3O4
• Molecular Weight: 632.96 g/mol
• Exact Mass: 631.12
• IUPAC Name: tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
• SMILES: CC1CN(C(=O)OC(C)(C)C)c2ccccc2N(C(=O)N(C)Cc2ccc(Br)cc2Oc2ccc(F)c(Cl)c2)C1
• InChI: InChI=1S/C30H32BrClFN3O4/c1-19-16-35(25-8-6-7-9-26(25)36(17-19)29(38)40-30(2,3)4)28(37)34(5)18-20-10-11-21(31)14-27(20)39-22-12-13-24(33)23(32)15-22/h6-15,19H,16-18H2,1-5H3
• InChIKey: IIWUROIWKHFLNP-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 62.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.96
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate (CID 167946959) is tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate.

What is the SMILES notation for tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate is CC1CN(C(=O)OC(C)(C)C)c2ccccc2N(C(=O)N(C)Cc2ccc(Br)cc2Oc2ccc(F)c(Cl)c2)C1.

What is the InChIKey of tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate?

The InChIKey is IIWUROIWKHFLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrClFN3O4/c1-19-16-35(25-8-6-7-9-26(25)36(17-19)29(38)40-30(2,3)4)28(37)34(5)18-20-10-11-21(31)14-27(20)39-22-12-13-24(33)23(32)15-22/h6-15,19H,16-18H2,1-5H3.

What are the key properties of tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate?

tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate has a molecular weight of 632.96 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate is sourced from PubChem (CID 167946959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).