ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate

C30H36BrClN4O7 — CID 11181495

About ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate

ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate (PubChem CID 11181495) has the molecular formula C30H36BrClN4O7 and a molecular weight of 680.00 g/mol. Its IUPAC name is ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate
• PubChem CID: 11181495
• Molecular Formula: C30H36BrClN4O7
• Molecular Weight: 680.00 g/mol
• Exact Mass: 678.15
• IUPAC Name: ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate
• SMILES: CCOC(=O)C1=CN(Cc2ccc(OC)cc2OC)Cc2c(Br)c(N3CCC(NC(=O)OC(C)(C)C)C3)nc(Cl)c2C1=O
• InChI: InChI=1S/C30H36BrClN4O7/c1-7-42-28(38)21-16-35(13-17-8-9-19(40-5)12-22(17)41-6)15-20-23(25(21)37)26(32)34-27(24(20)31)36-11-10-18(14-36)33-29(39)43-30(2,3)4/h8-9,12,16,18H,7,10-11,13-15H2,1-6H3,(H,33,39)
• InChIKey: SLCAIMSRWZHEKS-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.00
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate?

The IUPAC name of ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate (CID 11181495) is ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate.

What is the SMILES notation for ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate?

The canonical SMILES for ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate is CCOC(=O)C1=CN(Cc2ccc(OC)cc2OC)Cc2c(Br)c(N3CCC(NC(=O)OC(C)(C)C)C3)nc(Cl)c2C1=O.

What is the InChIKey of ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate?

The InChIKey is SLCAIMSRWZHEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrClN4O7/c1-7-42-28(38)21-16-35(13-17-8-9-19(40-5)12-22(17)41-6)15-20-23(25(21)37)26(32)34-27(24(20)31)36-11-10-18(14-36)33-29(39)43-30(2,3)4/h8-9,12,16,18H,7,10-11,13-15H2,1-6H3,(H,33,39).

What are the key properties of ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate?

ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate has a molecular weight of 680.00 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate is sourced from PubChem (CID 11181495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).