6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide

C23H21FN4O6 — CID 54748816

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
SMILESCNC(=O)C1=Cn2c(=O)c(C(=O)NCCOC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C23H21FN4O6/c1-25-21(30)15-11-28-18-17(19(29)16(23(28)32)22(31)26-7-8-33-2)27-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12/h3-6,10-11,29H,7-9H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyTVRNARUQPWYFDK-UHFFFAOYSA-N
MW468.44 g/mol
LogP1.14
Rot. Bonds7

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide (PubChem CID 54748816) has the molecular formula C23H21FN4O6 and a molecular weight of 468.44 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
PubChem CID54748816
Molecular FormulaC23H21FN4O6
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
SMILESCNC(=O)C1=Cn2c(=O)c(C(=O)NCCOC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C23H21FN4O6/c1-25-21(30)15-11-28-18-17(19(29)16(23(28)32)22(31)26-7-8-33-2)27-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12/h3-6,10-11,29H,7-9H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyTVRNARUQPWYFDK-UHFFFAOYSA-N
XLogP1.14
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide (CID 54748816) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide is CNC(=O)C1=Cn2c(=O)c(C(=O)NCCOC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The InChIKey is TVRNARUQPWYFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O6/c1-25-21(30)15-11-28-18-17(19(29)16(23(28)32)22(31)26-7-8-33-2)27-10-13(20(18)34-15)9-12-3-5-14(24)6-4-12/h3-6,10-11,29H,7-9H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide has a molecular weight of 468.44 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide is sourced from PubChem (CID 54748816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).