tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C40H48ClNO5 — CID 166665556

About tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665556) has the molecular formula C40H48ClNO5 and a molecular weight of 658.28 g/mol. Its IUPAC name is tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166665556
• Molecular Formula: C40H48ClNO5
• Molecular Weight: 658.28 g/mol
• Exact Mass: 657.32
• IUPAC Name: tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: C=CCC(OCc1ccc(OC)cc1)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C40H48ClNO5/c1-6-8-36(45-24-27-10-15-32(44-5)16-11-27)33-17-12-30(33)23-42-25-40(20-7-9-28-21-31(41)14-18-34(28)40)26-46-37-19-13-29(22-35(37)42)38(43)47-39(2,3)4/h6,10-11,13-16,18-19,21-22,30,33,36H,1,7-9,12,17,20,23-26H2,2-5H3/t30-,33+,36?,40-/m0/s1
• InChIKey: GELKPJQGOIBZSQ-CGIJFYNDSA-N
• XLogP: 8.96
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.28
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665556) is tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is C=CCC(OCc1ccc(OC)cc1)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is GELKPJQGOIBZSQ-CGIJFYNDSA-N. The full InChI is InChI=1S/C40H48ClNO5/c1-6-8-36(45-24-27-10-15-32(44-5)16-11-27)33-17-12-30(33)23-42-25-40(20-7-9-28-21-31(41)14-18-34(28)40)26-46-37-19-13-29(22-35(37)42)38(43)47-39(2,3)4/h6,10-11,13-16,18-19,21-22,30,33,36H,1,7-9,12,17,20,23-26H2,2-5H3/t30-,33+,36?,40-/m0/s1.

What are the key properties of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 658.28 g/mol, XLogP of 8.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).