tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

C29H40FN7O5 — CID 170330122

About tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 170330122) has the molecular formula C29H40FN7O5 and a molecular weight of 585.68 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
• PubChem CID: 170330122
• Molecular Formula: C29H40FN7O5
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.31
• IUPAC Name: tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
• SMILES: COCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1(C)C)C2
• InChI: InChI=1S/C29H40FN7O5/c1-27(2,3)42-26(40)35-11-13-37(28(4,5)16-35)25(39)34-10-12-36-22-14-21(19-8-7-9-20(30)23(19)38)32-33-24(22)31-15-29(36,17-34)18-41-6/h7-9,14,38H,10-13,15-18H2,1-6H3,(H,31,33)
• InChIKey: HNTSCPZVKYYRIO-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (CID 170330122) is tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is COCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1(C)C)C2.

What is the InChIKey of tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

The InChIKey is HNTSCPZVKYYRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN7O5/c1-27(2,3)42-26(40)35-11-13-37(28(4,5)16-35)25(39)34-10-12-36-22-14-21(19-8-7-9-20(30)23(19)38)32-33-24(22)31-15-29(36,17-34)18-41-6/h7-9,14,38H,10-13,15-18H2,1-6H3,(H,31,33).

What are the key properties of tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?

tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 585.68 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170330122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).