5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

C26H29FN4O4 — CID 54748786

IUPAC5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESCC1(C)Cn2c(=O)c(C(=O)NCCN3CCOCC3)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C26H29FN4O4/c1-26(2)15-31-22-20(26)17(13-16-3-5-18(27)6-4-16)14-29-21(22)23(32)19(25(31)34)24(33)28-7-8-30-9-11-35-12-10-30/h3-6,14,32H,7-13,15H2,1-2H3,(H,28,33)
InChIKeyITZFCAYUQUFIQX-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.19
Rot. Bonds6

About 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (PubChem CID 54748786) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
PubChem CID54748786
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESCC1(C)Cn2c(=O)c(C(=O)NCCN3CCOCC3)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C26H29FN4O4/c1-26(2)15-31-22-20(26)17(13-16-3-5-18(27)6-4-16)14-29-21(22)23(32)19(25(31)34)24(33)28-7-8-30-9-11-35-12-10-30/h3-6,14,32H,7-13,15H2,1-2H3,(H,28,33)
InChIKeyITZFCAYUQUFIQX-UHFFFAOYSA-N
XLogP2.19
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (CID 54748786) is 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is CC1(C)Cn2c(=O)c(C(=O)NCCN3CCOCC3)c(O)c3ncc(Cc4ccc(F)cc4)c1c32.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The InChIKey is ITZFCAYUQUFIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-26(2)15-31-22-20(26)17(13-16-3-5-18(27)6-4-16)14-29-21(22)23(32)19(25(31)34)24(33)28-7-8-30-9-11-35-12-10-30/h3-6,14,32H,7-13,15H2,1-2H3,(H,28,33).
What are the key properties of 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-9-hydroxy-3,3-dimethyl-N-(2-morpholin-4-ylethyl)-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is sourced from PubChem (CID 54748786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).