7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C36H42ClN3O7S — CID 166665395

About 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665395) has the molecular formula C36H42ClN3O7S and a molecular weight of 696.27 g/mol. Its IUPAC name is 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]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,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665395
• Molecular Formula: C36H42ClN3O7S
• Molecular Weight: 696.27 g/mol
• Exact Mass: 695.24
• IUPAC Name: 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: C[C@@H](CO[C@H]1CCO[C@@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1)S(=O)(=O)c1ncccn1
• InChI: InChI=1S/C36H42ClN3O7S/c1-23(48(43,44)35-38-13-3-14-39-35)20-46-28-11-15-45-33(18-28)29-8-5-26(29)19-40-21-36(12-2-4-24-16-27(37)7-9-30(24)36)22-47-32-10-6-25(34(41)42)17-31(32)40/h3,6-7,9-10,13-14,16-17,23,26,28-29,33H,2,4-5,8,11-12,15,18-22H2,1H3,(H,41,42)/t23-,26-,28-,29+,33+,36?/m0/s1
• InChIKey: XIXQPFKMCZCLDI-WGEGGHJQSA-N
• XLogP: 5.75
• TPSA: 128.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.27
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]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,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665395) is 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]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,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]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,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is C[C@@H](CO[C@H]1CCO[C@@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1)S(=O)(=O)c1ncccn1.

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

The InChIKey is XIXQPFKMCZCLDI-WGEGGHJQSA-N. The full InChI is InChI=1S/C36H42ClN3O7S/c1-23(48(43,44)35-38-13-3-14-39-35)20-46-28-11-15-45-33(18-28)29-8-5-26(29)19-40-21-36(12-2-4-24-16-27(37)7-9-30(24)36)22-47-32-10-6-25(34(41)42)17-31(32)40/h3,6-7,9-10,13-14,16-17,23,26,28-29,33H,2,4-5,8,11-12,15,18-22H2,1H3,(H,41,42)/t23-,26-,28-,29+,33+,36?/m0/s1.

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

7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 696.27 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-[(2S)-2-pyrimidin-2-ylsulfonylpropoxy]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166665395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).