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

C22H21FN4O5 — CID 54748803

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(C(=O)N(C)C)O3
InChIInChI=1S/C22H21FN4O5/c1-24-20(29)15-18(28)16-17-19(12(9-25-16)8-11-4-6-13(23)7-5-11)32-14(21(30)26(2)3)10-27(17)22(15)31/h4-7,9,14,28H,8,10H2,1-3H3,(H,24,29)
InChIKeyCYSNOJLNEKGQBR-UHFFFAOYSA-N
MW440.43 g/mol
LogP1.04
Rot. Bonds4

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

6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 54748803) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-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 Name6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID54748803
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(C(=O)N(C)C)O3
InChIInChI=1S/C22H21FN4O5/c1-24-20(29)15-18(28)16-17-19(12(9-25-16)8-11-4-6-13(23)7-5-11)32-14(21(30)26(2)3)10-27(17)22(15)31/h4-7,9,14,28H,8,10H2,1-3H3,(H,24,29)
InChIKeyCYSNOJLNEKGQBR-UHFFFAOYSA-N
XLogP1.04
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-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 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 54748803) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-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 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-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 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-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)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(C(=O)N(C)C)O3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-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 CYSNOJLNEKGQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-24-20(29)15-18(28)16-17-19(12(9-25-16)8-11-4-6-13(23)7-5-11)32-14(21(30)26(2)3)10-27(17)22(15)31/h4-7,9,14,28H,8,10H2,1-3H3,(H,24,29).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-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 440.43 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,3-N,11-N-trimethyl-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 54748803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).