benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

C26H25FN4O5 — CID 71589529

IUPACbenzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)C[C@@H]1C[C@@H]2CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H25FN4O5/c27-20-8-6-16(7-9-20)11-28-24(33)21-22(32)25(34)31-13-18-10-19(23(31)29-21)14-30(12-18)26(35)36-15-17-4-2-1-3-5-17/h1-9,18-19,32H,10-15H2,(H,28,33)/t18-,19-/m1/s1
InChIKeySYNPGDILDJCZFV-RTBURBONSA-N
MW492.51 g/mol
LogP2.77
Rot. Bonds5

About benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (PubChem CID 71589529) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
PubChem CID71589529
Molecular FormulaC26H25FN4O5
Molecular Weight492.51 g/mol
Exact Mass492.18
IUPAC Namebenzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)C[C@@H]1C[C@@H]2CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H25FN4O5/c27-20-8-6-16(7-9-20)11-28-24(33)21-22(32)25(34)31-13-18-10-19(23(31)29-21)14-30(12-18)26(35)36-15-17-4-2-1-3-5-17/h1-9,18-19,32H,10-15H2,(H,28,33)/t18-,19-/m1/s1
InChIKeySYNPGDILDJCZFV-RTBURBONSA-N
XLogP2.77
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The IUPAC name of benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (CID 71589529) is benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.
What is the SMILES notation for benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The canonical SMILES for benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)C[C@@H]1C[C@@H]2CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The InChIKey is SYNPGDILDJCZFV-RTBURBONSA-N. The full InChI is InChI=1S/C26H25FN4O5/c27-20-8-6-16(7-9-20)11-28-24(33)21-22(32)25(34)31-13-18-10-19(23(31)29-21)14-30(12-18)26(35)36-15-17-4-2-1-3-5-17/h1-9,18-19,32H,10-15H2,(H,28,33)/t18-,19-/m1/s1.
What are the key properties of benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,9S)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7,11-triazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is sourced from PubChem (CID 71589529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).