benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate

C33H35ClFN5O4 — CID 67965988

About benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate

benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate (PubChem CID 67965988) has the molecular formula C33H35ClFN5O4 and a molecular weight of 620.13 g/mol. Its IUPAC name is benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
• PubChem CID: 67965988
• Molecular Formula: C33H35ClFN5O4
• Molecular Weight: 620.13 g/mol
• Exact Mass: 619.24
• IUPAC Name: benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
• SMILES: CCCCOc1c(-c2nc(Cl)c(Cc3ccc(F)cc3)[nH]2)nc2n(c1=O)CC1CCC2(NC(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C33H35ClFN5O4/c1-2-3-17-43-27-26(29-36-25(28(34)38-29)18-21-9-11-24(35)12-10-21)37-31-33(15-13-22(14-16-33)19-40(31)30(27)41)39-32(42)44-20-23-7-5-4-6-8-23/h4-12,22H,2-3,13-20H2,1H3,(H,36,38)(H,39,42)
• InChIKey: SDMKQSYGSDGTNJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.13
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate?

The IUPAC name of benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate (CID 67965988) is benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate.

What is the SMILES notation for benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate?

The canonical SMILES for benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate is CCCCOc1c(-c2nc(Cl)c(Cc3ccc(F)cc3)[nH]2)nc2n(c1=O)CC1CCC2(NC(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate?

The InChIKey is SDMKQSYGSDGTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O4/c1-2-3-17-43-27-26(29-36-25(28(34)38-29)18-21-9-11-24(35)12-10-21)37-31-33(15-13-22(14-16-33)19-40(31)30(27)41)39-32(42)44-20-23-7-5-4-6-8-23/h4-12,22H,2-3,13-20H2,1H3,(H,36,38)(H,39,42).

What are the key properties of benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate?

benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate has a molecular weight of 620.13 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate is sourced from PubChem (CID 67965988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).