benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate

C28H29FN4O5 — CID 71589540

About benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate

benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate (PubChem CID 71589540) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate
• PubChem CID: 71589540
• Molecular Formula: C28H29FN4O5
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.21
• IUPAC Name: benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCc1ccccc1)C1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C[C@@H]2CC[C@H]1C2
• InChI: InChI=1S/C28H29FN4O5/c1-32(28(37)38-16-18-5-3-2-4-6-18)23-20-10-7-19(13-20)15-33-25(23)31-22(24(34)27(33)36)26(35)30-14-17-8-11-21(29)12-9-17/h2-6,8-9,11-12,19-20,23,34H,7,10,13-16H2,1H3,(H,30,35)/t19-,20+,23?/m1/s1
• InChIKey: AMGRKGOMZQWZOF-ZCQKWSGTSA-N
• XLogP: 3.76
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate (CID 71589540) is benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)C1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C[C@@H]2CC[C@H]1C2.

What is the InChIKey of benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate?

The InChIKey is AMGRKGOMZQWZOF-ZCQKWSGTSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-32(28(37)38-16-18-5-3-2-4-6-18)23-20-10-7-19(13-20)15-33-25(23)31-22(24(34)27(33)36)26(35)30-14-17-8-11-21(29)12-9-17/h2-6,8-9,11-12,19-20,23,34H,7,10,13-16H2,1H3,(H,30,35)/t19-,20+,23?/m1/s1.

What are the key properties of benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate?

benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate has a molecular weight of 520.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate is sourced from PubChem (CID 71589540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).