1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C77H78F3N9O12 — CID 158374491

About 1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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 158374491) has the molecular formula C77H78F3N9O12 and a molecular weight of 1378.52 g/mol. Its IUPAC name is 1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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 Name: 1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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: 158374491
• Molecular Formula: C77H78F3N9O12
• Molecular Weight: 1378.52 g/mol
• Exact Mass: 1377.57
• IUPAC Name: 1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
• SMILES: Cc1cc(C(=O)N2C=C(C(=O)OC(C)CO)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC34CC(C3)C4)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OCC(O)CO)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F
• InChI: InChI=1S/C27H26FN3O3.C25H26FN3O5.C25H26FN3O4/c1-15-9-17(6-7-20(15)28)24(32)31-13-19(25(33)34-27-10-16(11-27)12-27)22-21(26(2,3)14-31)18-5-4-8-29-23(18)30-22;1-14-9-15(6-7-19(14)26)23(32)29-10-18(24(33)34-12-16(31)11-30)21-20(25(2,3)13-29)17-5-4-8-27-22(17)28-21;1-14-10-16(7-8-19(14)26)23(31)29-11-18(24(32)33-15(2)12-30)21-20(25(3,4)13-29)17-6-5-9-27-22(17)28-21/h4-9,13,16H,10-12,14H2,1-3H3,(H,29,30);4-10,16,30-31H,11-13H2,1-3H3,(H,27,28);5-11,15,30H,12-13H2,1-4H3,(H,27,28)
• InChIKey: GVAHFKQOLRIVNT-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 286.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.52
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 158374491) is 1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is Cc1cc(C(=O)N2C=C(C(=O)OC(C)CO)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC34CC(C3)C4)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OCC(O)CO)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.

What is the InChIKey of 1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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 GVAHFKQOLRIVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3.C25H26FN3O5.C25H26FN3O4/c1-15-9-17(6-7-20(15)28)24(32)31-13-19(25(33)34-27-10-16(11-27)12-27)22-21(26(2,3)14-31)18-5-4-8-29-23(18)30-22;1-14-9-15(6-7-19(14)26)23(32)29-10-18(24(33)34-12-16(31)11-30)21-20(25(2,3)13-29)17-5-4-8-27-22(17)28-21;1-14-10-16(7-8-19(14)26)23(31)29-11-18(24(32)33-15(2)12-30)21-20(25(3,4)13-29)17-6-5-9-27-22(17)28-21/h4-9,13,16H,10-12,14H2,1-3H3,(H,29,30);4-10,16,30-31H,11-13H2,1-3H3,(H,27,28);5-11,15,30H,12-13H2,1-4H3,(H,27,28).

What are the key properties of 1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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 1378.52 g/mol, XLogP of 11.27, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bicyclo[1.1.1]pentanyl 12-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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-(4-fluoro-3-methylbenzoyl)-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 158374491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).