2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide

C37H48F2N2O3 — CID 123385489

About 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123385489) has the molecular formula C37H48F2N2O3 and a molecular weight of 606.80 g/mol. Its IUPAC name is 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
• PubChem CID: 123385489
• Molecular Formula: C37H48F2N2O3
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.36
• IUPAC Name: 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
• SMILES: C=CC1=C(C(F)(F)C=C)CCC(C(=O)CC2CCCC(CN3C=c4c(CC)c(C(=O)NCCOC)ccc4=CCC3C)C2)=C1
• InChI: InChI=1S/C37H48F2N2O3/c1-6-28-22-30(15-17-34(28)37(38,39)8-3)35(42)21-26-10-9-11-27(20-26)23-41-24-33-29(13-12-25(41)4)14-16-32(31(33)7-2)36(43)40-18-19-44-5/h6,8,13-14,16,22,24-27H,1,3,7,9-12,15,17-21,23H2,2,4-5H3,(H,40,43)
• InChIKey: DOHVOIGIVNUEAH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?

The IUPAC name of 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123385489) is 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide.

What is the SMILES notation for 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?

The canonical SMILES for 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide is C=CC1=C(C(F)(F)C=C)CCC(C(=O)CC2CCCC(CN3C=c4c(CC)c(C(=O)NCCOC)ccc4=CCC3C)C2)=C1.

What is the InChIKey of 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?

The InChIKey is DOHVOIGIVNUEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F2N2O3/c1-6-28-22-30(15-17-34(28)37(38,39)8-3)35(42)21-26-10-9-11-27(20-26)23-41-24-33-29(13-12-25(41)4)14-16-32(31(33)7-2)36(43)40-18-19-44-5/h6,8,13-14,16,22,24-27H,1,3,7,9-12,15,17-21,23H2,2,4-5H3,(H,40,43).

What are the key properties of 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?

2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 606.80 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123385489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).