6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C22H22FN3O6 — CID 54748802

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCOCC1Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C22H22FN3O6/c1-31-11-15-10-26-18-17(19(28)16(22(26)30)21(29)24-6-7-27)25-9-13(20(18)32-15)8-12-2-4-14(23)5-3-12/h2-5,9,15,27-28H,6-8,10-11H2,1H3,(H,24,29)
InChIKeyQLRRSVSOPCCJND-UHFFFAOYSA-N
MW443.43 g/mol
LogP0.96
Rot. Bonds7

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748802) has the molecular formula C22H22FN3O6 and a molecular weight of 443.43 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748802
Molecular FormulaC22H22FN3O6
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCOCC1Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C22H22FN3O6/c1-31-11-15-10-26-18-17(19(28)16(22(26)30)21(29)24-6-7-27)25-9-13(20(18)32-15)8-12-2-4-14(23)5-3-12/h2-5,9,15,27-28H,6-8,10-11H2,1H3,(H,24,29)
InChIKeyQLRRSVSOPCCJND-UHFFFAOYSA-N
XLogP0.96
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748802) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[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-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is COCC1Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is QLRRSVSOPCCJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O6/c1-31-11-15-10-26-18-17(19(28)16(22(26)30)21(29)24-6-7-27)25-9-13(20(18)32-15)8-12-2-4-14(23)5-3-12/h2-5,9,15,27-28H,6-8,10-11H2,1H3,(H,24,29).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 0.96, 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-N-(2-hydroxyethyl)-3-(methoxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).