2,3-dihydroxypropyl 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

C24H23F2N3O5 — CID 121447720

IUPAC2,3-dihydroxypropyl 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)OCC(O)CO)c2[nH]c3ncccc3c21
InChIInChI=1S/C24H23F2N3O5/c1-24(2)12-29(22(32)13-5-6-17(25)18(26)8-13)9-16(23(33)34-11-14(31)10-30)20-19(24)15-4-3-7-27-21(15)28-20/h3-9,14,30-31H,10-12H2,1-2H3,(H,27,28)
InChIKeyHLEGZLDHCFEBFD-UHFFFAOYSA-N
MW471.46 g/mol
LogP2.51
Rot. Bonds5

About 2,3-dihydroxypropyl 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

2,3-dihydroxypropyl 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 121447720) has the molecular formula C24H23F2N3O5 and a molecular weight of 471.46 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 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 Name2,3-dihydroxypropyl 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 CID121447720
Molecular FormulaC24H23F2N3O5
Molecular Weight471.46 g/mol
Exact Mass471.16
IUPAC Name2,3-dihydroxypropyl 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)OCC(O)CO)c2[nH]c3ncccc3c21
InChIInChI=1S/C24H23F2N3O5/c1-24(2)12-29(22(32)13-5-6-17(25)18(26)8-13)9-16(23(33)34-11-14(31)10-30)20-19(24)15-4-3-7-27-21(15)28-20/h3-9,14,30-31H,10-12H2,1-2H3,(H,27,28)
InChIKeyHLEGZLDHCFEBFD-UHFFFAOYSA-N
XLogP2.51
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydroxypropyl 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 2,3-dihydroxypropyl 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 2,3-dihydroxypropyl 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 121447720) is 2,3-dihydroxypropyl 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 2,3-dihydroxypropyl 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 2,3-dihydroxypropyl 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)OCC(O)CO)c2[nH]c3ncccc3c21.
What is the InChIKey of 2,3-dihydroxypropyl 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 HLEGZLDHCFEBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O5/c1-24(2)12-29(22(32)13-5-6-17(25)18(26)8-13)9-16(23(33)34-11-14(31)10-30)20-19(24)15-4-3-7-27-21(15)28-20/h3-9,14,30-31H,10-12H2,1-2H3,(H,27,28).
What are the key properties of 2,3-dihydroxypropyl 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?
2,3-dihydroxypropyl 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 471.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 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 121447720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).