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

C32H39FN4O4S — CID 50924909

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

methyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 50924909) has the molecular formula C32H39FN4O4S and a molecular weight of 594.75 g/mol. Its IUPAC name is methyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate
• PubChem CID: 50924909
• Molecular Formula: C32H39FN4O4S
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.27
• IUPAC Name: methyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2ccc(C(C)(C)C)cc2)c2cccc(F)c2O3)s1
• InChI: InChI=1S/C32H39FN4O4S/c1-31(2,3)23-10-8-22(9-11-23)21-37-19-15-32(41-28-24(33)6-5-7-25(28)37)13-17-36(18-14-32)30-35-20-26(42-30)29(39)34-16-12-27(38)40-4/h5-11,20H,12-19,21H2,1-4H3,(H,34,39)
• InChIKey: YWWLLUFPZYWCCH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate (CID 50924909) is methyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate.

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

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

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

The InChIKey is YWWLLUFPZYWCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O4S/c1-31(2,3)23-10-8-22(9-11-23)21-37-19-15-32(41-28-24(33)6-5-7-25(28)37)13-17-36(18-14-32)30-35-20-26(42-30)29(39)34-16-12-27(38)40-4/h5-11,20H,12-19,21H2,1-4H3,(H,34,39).

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

methyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 594.75 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[5-[(4-tert-butylphenyl)methyl]-9-fluorospiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 50924909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).