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

C21H20FN3O6 — CID 54748799

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)O3
InChIInChI=1S/C21H20FN3O6/c22-13-3-1-11(2-4-13)7-12-8-24-16-17-19(12)31-14(10-27)9-25(17)21(30)15(18(16)28)20(29)23-5-6-26/h1-4,8,14,26-28H,5-7,9-10H2,(H,23,29)
InChIKeyLSKCBEYHKOSSLO-UHFFFAOYSA-N
MW429.40 g/mol
LogP0.31
Rot. Bonds6

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-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-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748799) has the molecular formula C21H20FN3O6 and a molecular weight of 429.40 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-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-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748799
Molecular FormulaC21H20FN3O6
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)O3
InChIInChI=1S/C21H20FN3O6/c22-13-3-1-11(2-4-13)7-12-8-24-16-17-19(12)31-14(10-27)9-25(17)21(30)15(18(16)28)20(29)23-5-6-26/h1-4,8,14,26-28H,5-7,9-10H2,(H,23,29)
InChIKeyLSKCBEYHKOSSLO-UHFFFAOYSA-N
XLogP0.31
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[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-N-(2-hydroxyethyl)-3-(hydroxymethyl)-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-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748799) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(CO)O3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is LSKCBEYHKOSSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O6/c22-13-3-1-11(2-4-13)7-12-8-24-16-17-19(12)31-14(10-27)9-25(17)21(30)15(18(16)28)20(29)23-5-6-26/h1-4,8,14,26-28H,5-7,9-10H2,(H,23,29).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-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-(hydroxymethyl)-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 429.40 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 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-(hydroxymethyl)-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 54748799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).