methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate

C29H34FN3O3S — CID 50924750

About methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate

methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate (PubChem CID 50924750) has the molecular formula C29H34FN3O3S and a molecular weight of 523.67 g/mol. Its IUPAC name is methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 50924750
• Molecular Formula: C29H34FN3O3S
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.23
• IUPAC Name: methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2ccc(C(C)(C)C)cc2)c2cccc(F)c2O3)s1
• InChI: InChI=1S/C29H34FN3O3S/c1-28(2,3)21-10-8-20(9-11-21)19-33-17-14-29(36-25-22(30)6-5-7-23(25)33)12-15-32(16-13-29)27-31-18-24(37-27)26(34)35-4/h5-11,18H,12-17,19H2,1-4H3
• InChIKey: AFRDPVWLILWBIG-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate (CID 50924750) is methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2ccc(C(C)(C)C)cc2)c2cccc(F)c2O3)s1.

What is the InChIKey of methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate?

The InChIKey is AFRDPVWLILWBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3S/c1-28(2,3)21-10-8-20(9-11-21)19-33-17-14-29(36-25-22(30)6-5-7-23(25)33)12-15-32(16-13-29)27-31-18-24(37-27)26(34)35-4/h5-11,18H,12-17,19H2,1-4H3.

What are the key properties of methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate?

methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 523.67 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 50924750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).