2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C23H21F2N3O4 — CID 121447786

IUPAC2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OCCO)c2[nH]c3ncccc3c21
InChIInChI=1S/C23H21F2N3O4/c1-23(2)12-28(21(30)13-5-6-16(24)17(25)10-13)11-15(22(31)32-9-8-29)19-18(23)14-4-3-7-26-20(14)27-19/h3-7,10-11,29H,8-9,12H2,1-2H3,(H,26,27)
InChIKeyYFZYEZXGTJCWAF-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.15
Rot. Bonds4

About 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 121447786) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
PubChem CID121447786
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OCCO)c2[nH]c3ncccc3c21
InChIInChI=1S/C23H21F2N3O4/c1-23(2)12-28(21(30)13-5-6-16(24)17(25)10-13)11-15(22(31)32-9-8-29)19-18(23)14-4-3-7-26-20(14)27-19/h3-7,10-11,29H,8-9,12H2,1-2H3,(H,26,27)
InChIKeyYFZYEZXGTJCWAF-UHFFFAOYSA-N
XLogP3.15
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The IUPAC name of 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 121447786) is 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The canonical SMILES for 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is CC1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OCCO)c2[nH]c3ncccc3c21.
What is the InChIKey of 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The InChIKey is YFZYEZXGTJCWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c1-23(2)12-28(21(30)13-5-6-16(24)17(25)10-13)11-15(22(31)32-9-8-29)19-18(23)14-4-3-7-26-20(14)27-19/h3-7,10-11,29H,8-9,12H2,1-2H3,(H,26,27).
What are the key properties of 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate has a molecular weight of 441.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is sourced from PubChem (CID 121447786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).