(3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide

C23H23FN4O6 — CID 54748809

IUPAC(3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@H]1Cn2c(=O)c(C(=O)NCCOC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C23H23FN4O6/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/h3-6,10,15,29H,7-9,11H2,1-2H3,(H,25,30)(H,26,31)/t15-/m1/s1
InChIKeyHNUIUMINOMFHLK-OAHLLOKOSA-N
MW470.46 g/mol
LogP0.72
Rot. Bonds7

About (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide

(3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 54748809) has the molecular formula C23H23FN4O6 and a molecular weight of 470.46 g/mol. Its IUPAC name is (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide.

Molecular Properties

Compound Name(3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID54748809
Molecular FormulaC23H23FN4O6
Molecular Weight470.46 g/mol
Exact Mass470.16
IUPAC Name(3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@H]1Cn2c(=O)c(C(=O)NCCOC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C23H23FN4O6/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/h3-6,10,15,29H,7-9,11H2,1-2H3,(H,25,30)(H,26,31)/t15-/m1/s1
InChIKeyHNUIUMINOMFHLK-OAHLLOKOSA-N
XLogP0.72
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 50.72
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 (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The IUPAC name of (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 54748809) is (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide.
What is the SMILES notation for (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The canonical SMILES for (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide is CNC(=O)[C@H]1Cn2c(=O)c(C(=O)NCCOC)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The InChIKey is HNUIUMINOMFHLK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23FN4O6/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/h3-6,10,15,29H,7-9,11H2,1-2H3,(H,25,30)(H,26,31)/t15-/m1/s1.
What are the key properties of (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide?
(3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide has a molecular weight of 470.46 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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-5(13),6,8,10-tetraene-3,11-dicarboxamide is sourced from PubChem (CID 54748809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).