tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C32H40FN5O3 — CID 167037193

About tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 167037193) has the molecular formula C32H40FN5O3 and a molecular weight of 561.70 g/mol. Its IUPAC name is tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 167037193
• Molecular Formula: C32H40FN5O3
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.31
• IUPAC Name: tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: COc1ccc(F)c(-c2c(C#N)c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2CC2CCC3N2C(C)C)c1
• InChI: InChI=1S/C32H40FN5O3/c1-19(2)38-20-7-10-26(38)28-23(13-20)27(22-14-21(40-6)8-9-25(22)33)24(15-34)29(35-28)36-12-11-32(16-36)17-37(18-32)30(39)41-31(3,4)5/h8-9,14,19-20,26H,7,10-13,16-18H2,1-6H3
• InChIKey: BEGLAZYTXDUNSV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 81.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 167037193) is tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is COc1ccc(F)c(-c2c(C#N)c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2CC2CCC3N2C(C)C)c1.

What is the InChIKey of tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is BEGLAZYTXDUNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O3/c1-19(2)38-20-7-10-26(38)28-23(13-20)27(22-14-21(40-6)8-9-25(22)33)24(15-34)29(35-28)36-12-11-32(16-36)17-37(18-32)30(39)41-31(3,4)5/h8-9,14,19-20,26H,7,10-13,16-18H2,1-6H3.

What are the key properties of tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 167037193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).