6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C27H25FN4O4 — CID 54748850

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCOCc1ccccc1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C27H25FN4O4/c28-20-8-6-17(7-9-20)14-19-15-31-23-24-22(19)29-10-12-32(24)27(35)21(25(23)33)26(34)30-11-13-36-16-18-4-2-1-3-5-18/h1-9,15,29,33H,10-14,16H2,(H,30,34)
InChIKeyBZOCTXGUMJZSFF-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.20
Rot. Bonds8

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748850) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748850
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCOCc1ccccc1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C27H25FN4O4/c28-20-8-6-17(7-9-20)14-19-15-31-23-24-22(19)29-10-12-32(24)27(35)21(25(23)33)26(34)30-11-13-36-16-18-4-2-1-3-5-18/h1-9,15,29,33H,10-14,16H2,(H,30,34)
InChIKeyBZOCTXGUMJZSFF-UHFFFAOYSA-N
XLogP3.20
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748850) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is O=C(NCCOCc1ccccc1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is BZOCTXGUMJZSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c28-20-8-6-17(7-9-20)14-19-15-31-23-24-22(19)29-10-12-32(24)27(35)21(25(23)33)26(34)30-11-13-36-16-18-4-2-1-3-5-18/h1-9,15,29,33H,10-14,16H2,(H,30,34).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-phenylmethoxyethyl)-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).