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

C32H41ClN2O7S — CID 166665230

About 7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)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-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665230) has the molecular formula C32H41ClN2O7S and a molecular weight of 633.21 g/mol. Its IUPAC name is 7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)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-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665230
• Molecular Formula: C32H41ClN2O7S
• Molecular Weight: 633.21 g/mol
• Exact Mass: 632.23
• IUPAC Name: 7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: CC1CO[C@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C[C@H]1OCCS(N)(=O)=O
• InChI: InChI=1S/C32H41ClN2O7S/c1-20-17-41-30(15-29(20)40-11-12-43(34,38)39)25-7-4-23(25)16-35-18-32(10-2-3-21-13-24(33)6-8-26(21)32)19-42-28-9-5-22(31(36)37)14-27(28)35/h5-6,8-9,13-14,20,23,25,29-30H,2-4,7,10-12,15-19H2,1H3,(H,36,37)(H2,34,38,39)/t20?,23-,25+,29+,30-,32?/m0/s1
• InChIKey: HJWMLWRRFUIWKE-RBFDWDLQSA-N
• XLogP: 4.64
• TPSA: 128.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.21
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)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-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665230) is 7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)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-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)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-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is CC1CO[C@H]([C@@H]2CC[C@H]2CN2CC3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C[C@H]1OCCS(N)(=O)=O.

What is the InChIKey of 7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)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 HJWMLWRRFUIWKE-RBFDWDLQSA-N. The full InChI is InChI=1S/C32H41ClN2O7S/c1-20-17-41-30(15-29(20)40-11-12-43(34,38)39)25-7-4-23(25)16-35-18-32(10-2-3-21-13-24(33)6-8-26(21)32)19-42-28-9-5-22(31(36)37)14-27(28)35/h5-6,8-9,13-14,20,23,25,29-30H,2-4,7,10-12,15-19H2,1H3,(H,36,37)(H2,34,38,39)/t20?,23-,25+,29+,30-,32?/m0/s1.

What are the key properties of 7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)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-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)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 633.21 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-5-methyl-4-(2-sulfamoylethoxy)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 166665230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).