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

C39H46ClNO6 — CID 158417562

About tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]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-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 158417562) has the molecular formula C39H46ClNO6 and a molecular weight of 660.25 g/mol. Its IUPAC name is tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]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-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 158417562
• Molecular Formula: C39H46ClNO6
• Molecular Weight: 660.25 g/mol
• Exact Mass: 659.30
• IUPAC Name: tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COc1ccc(CO[C@@H](CC=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC(C)(C)C)cc32)cc1
• InChI: InChI=1S/C39H46ClNO6/c1-38(2,3)47-37(43)28-10-16-36-34(21-28)41(24-39(25-46-36)18-5-6-27-20-30(40)11-15-33(27)39)22-29-9-14-32(29)35(17-19-42)45-23-26-7-12-31(44-4)13-8-26/h7-8,10-13,15-16,19-21,29,32,35H,5-6,9,14,17-18,22-25H2,1-4H3/t29-,32+,35-,39-/m0/s1
• InChIKey: HABWEVPRFJYTDD-RZPADZDMSA-N
• XLogP: 7.98
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.25
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]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-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 158417562) is tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]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-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]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-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COc1ccc(CO[C@@H](CC=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC(C)(C)C)cc32)cc1.

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

The InChIKey is HABWEVPRFJYTDD-RZPADZDMSA-N. The full InChI is InChI=1S/C39H46ClNO6/c1-38(2,3)47-37(43)28-10-16-36-34(21-28)41(24-39(25-46-36)18-5-6-27-20-30(40)11-15-33(27)39)22-29-9-14-32(29)35(17-19-42)45-23-26-7-12-31(44-4)13-8-26/h7-8,10-13,15-16,19-21,29,32,35H,5-6,9,14,17-18,22-25H2,1-4H3/t29-,32+,35-,39-/m0/s1.

What are the key properties of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]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-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 660.25 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 158417562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).