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

C36H40ClN3O6S — CID 166666001

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

7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166666001) has the molecular formula C36H40ClN3O6S and a molecular weight of 678.25 g/mol. Its IUPAC name is 7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166666001
• Molecular Formula: C36H40ClN3O6S
• Molecular Weight: 678.25 g/mol
• Exact Mass: 677.23
• IUPAC Name: 7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: CC[C@H](CCC(=O)/C=C/[C@@H]1CC[C@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ncccn1
• InChI: InChI=1S/C36H40ClN3O6S/c1-2-30(47(44,45)35-38-17-4-18-39-35)13-12-29(41)11-8-24-6-7-27(24)21-40-22-36(16-3-5-25-19-28(37)10-14-31(25)36)23-46-33-15-9-26(34(42)43)20-32(33)40/h4,8-11,14-15,17-20,24,27,30H,2-3,5-7,12-13,16,21-23H2,1H3,(H,42,43)/b11-8+/t24-,27-,30+,36?/m0/s1
• InChIKey: NPFVXDWOSNCXCJ-OUFUNEMRSA-N
• XLogP: 6.49
• TPSA: 126.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.25
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166666001) is 7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

What is the SMILES notation for 7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The canonical SMILES for 7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is CC[C@H](CCC(=O)/C=C/[C@@H]1CC[C@H]1CN1CC2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ncccn1.

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

The InChIKey is NPFVXDWOSNCXCJ-OUFUNEMRSA-N. The full InChI is InChI=1S/C36H40ClN3O6S/c1-2-30(47(44,45)35-38-17-4-18-39-35)13-12-29(41)11-8-24-6-7-27(24)21-40-22-36(16-3-5-25-19-28(37)10-14-31(25)36)23-46-33-15-9-26(34(42)43)20-32(33)40/h4,8-11,14-15,17-20,24,27,30H,2-3,5-7,12-13,16,21-23H2,1H3,(H,42,43)/b11-8+/t24-,27-,30+,36?/m0/s1.

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

7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 678.25 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5'-[[(1R,2S)-2-[(E,6R)-3-oxo-6-pyrimidin-2-ylsulfonyloct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166666001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).