methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C74H88Cl2N6O12S2 — CID 160909661

About methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 160909661) has the molecular formula C74H88Cl2N6O12S2 and a molecular weight of 1388.59 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 160909661
• Molecular Formula: C74H88Cl2N6O12S2
• Molecular Weight: 1388.59 g/mol
• Exact Mass: 1386.53
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: CC[C@H](CC[C@@H](O)/C=C/[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21)S(=O)(=O)c1ncccn1.CC[C@H](CC[C@H](O)/C=C/[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21)S(=O)(=O)c1ncccn1
• InChI: InChI=1S/2C37H44ClN3O6S/c2*1-3-31(48(44,45)36-39-18-5-19-40-36)14-13-30(42)12-9-25-7-8-28(25)22-41-23-37(17-4-6-26-20-29(38)11-15-32(26)37)24-47-34-16-10-27(21-33(34)41)35(43)46-2/h2*5,9-12,15-16,18-21,25,28,30-31,42H,3-4,6-8,13-14,17,22-24H2,1-2H3/b2*12-9+/t25-,28-,30+,31+,37-;25-,28-,30-,31+,37-/m00/s1
• InChIKey: SQPKOIPWBZGASD-SXMROVHNSA-N
• XLogP: 12.73
• TPSA: 237.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.59
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 160909661) is methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-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 methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CC[C@H](CC[C@@H](O)/C=C/[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21)S(=O)(=O)c1ncccn1.CC[C@H](CC[C@H](O)/C=C/[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21)S(=O)(=O)c1ncccn1.

What is the InChIKey of methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is SQPKOIPWBZGASD-SXMROVHNSA-N. The full InChI is InChI=1S/2C37H44ClN3O6S/c2*1-3-31(48(44,45)36-39-18-5-19-40-36)14-13-30(42)12-9-25-7-8-28(25)22-41-23-37(17-4-6-26-20-29(38)11-15-32(26)37)24-47-34-16-10-27(21-33(34)41)35(43)46-2/h2*5,9-12,15-16,18-21,25,28,30-31,42H,3-4,6-8,13-14,17,22-24H2,1-2H3/b2*12-9+/t25-,28-,30+,31+,37-;25-,28-,30-,31+,37-/m00/s1.

What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 1388.59 g/mol, XLogP of 12.73, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3S,6R)-3-hydroxy-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 160909661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).