1-hydroxypropan-2-yl 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

C24H23F2N3O4 — CID 121447775

IUPAC1-hydroxypropan-2-yl 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
SMILESCC(CO)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ncccc21
InChIInChI=1S/C24H23F2N3O4/c1-13(11-30)33-23(32)16-10-29(22(31)14-6-7-17(25)18(26)9-14)12-24(2,3)19-15-5-4-8-27-21(15)28-20(16)19/h4-10,13,30H,11-12H2,1-3H3,(H,27,28)
InChIKeyOTQVWLSHGSAGKK-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.54
Rot. Bonds4

About 1-hydroxypropan-2-yl 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

1-hydroxypropan-2-yl 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 121447775) has the molecular formula C24H23F2N3O4 and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl 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 Name1-hydroxypropan-2-yl 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 CID121447775
Molecular FormulaC24H23F2N3O4
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC Name1-hydroxypropan-2-yl 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
SMILESCC(CO)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ncccc21
InChIInChI=1S/C24H23F2N3O4/c1-13(11-30)33-23(32)16-10-29(22(31)14-6-7-17(25)18(26)9-14)12-24(2,3)19-15-5-4-8-27-21(15)28-20(16)19/h4-10,13,30H,11-12H2,1-3H3,(H,27,28)
InChIKeyOTQVWLSHGSAGKK-UHFFFAOYSA-N
XLogP3.54
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-hydroxypropan-2-yl 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 1-hydroxypropan-2-yl 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 1-hydroxypropan-2-yl 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 121447775) is 1-hydroxypropan-2-yl 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 1-hydroxypropan-2-yl 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 1-hydroxypropan-2-yl 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 CC(CO)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ncccc21.
What is the InChIKey of 1-hydroxypropan-2-yl 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 OTQVWLSHGSAGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4/c1-13(11-30)33-23(32)16-10-29(22(31)14-6-7-17(25)18(26)9-14)12-24(2,3)19-15-5-4-8-27-21(15)28-20(16)19/h4-10,13,30H,11-12H2,1-3H3,(H,27,28).
What are the key properties of 1-hydroxypropan-2-yl 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?
1-hydroxypropan-2-yl 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 455.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl 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 121447775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).