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

C36H33FN4O4S — CID 71100907

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

benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate (PubChem CID 71100907) has the molecular formula C36H33FN4O4S and a molecular weight of 636.75 g/mol. Its IUPAC name is benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
• PubChem CID: 71100907
• Molecular Formula: C36H33FN4O4S
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.22
• IUPAC Name: benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
• SMILES: O=C(NC12CCC(CC1)Cn1c2nc(-c2ncc(Cc3ccc(F)cc3)s2)c(OCc2ccccc2)c1=O)OCc1ccccc1
• InChI: InChI=1S/C36H33FN4O4S/c37-28-13-11-24(12-14-28)19-29-20-38-32(46-29)30-31(44-22-26-7-3-1-4-8-26)33(42)41-21-25-15-17-36(18-16-25,34(41)39-30)40-35(43)45-23-27-9-5-2-6-10-27/h1-14,20,25H,15-19,21-23H2,(H,40,43)
• InChIKey: IOXVRHQVCOAKTE-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate (CID 71100907) is benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate.

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

The canonical SMILES for benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate is O=C(NC12CCC(CC1)Cn1c2nc(-c2ncc(Cc3ccc(F)cc3)s2)c(OCc2ccccc2)c1=O)OCc1ccccc1.

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

The InChIKey is IOXVRHQVCOAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O4S/c37-28-13-11-24(12-14-28)19-29-20-38-32(46-29)30-31(44-22-26-7-3-1-4-8-26)33(42)41-21-25-15-17-36(18-16-25,34(41)39-30)40-35(43)45-23-27-9-5-2-6-10-27/h1-14,20,25H,15-19,21-23H2,(H,40,43).

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

benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate has a molecular weight of 636.75 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate is sourced from PubChem (CID 71100907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).