About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 159563237) has the molecular formula C136H168Cl4N4O20
and a molecular weight of 2320.66 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.
Frequently Asked Questions
What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]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,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 159563237) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]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,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]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,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](OC)C1=CC[C@@H](CO)CC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](OC)C1=CC[C@H](CO)CC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](OC)C1=CC[C@@H](CO)CC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](OC)C1=CC[C@H](CO)CC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.
What is the InChIKey of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
The InChIKey is MGWQFHVBBZGKDX-FOLJWIBYSA-N. The full InChI is InChI=1S/4C34H42ClNO5/c4*1-39-32(23-7-5-22(19-37)6-8-23)28-12-9-26(28)18-36-20-34(15-3-4-24-16-27(35)11-13-29(24)34)21-41-31-14-10-25(17-30(31)36)33(38)40-2/h4*7,10-11,13-14,16-17,22,26,28,32,37H,3-6,8-9,12,15,18-21H2,1-2H3/t22-,26+,28-,32+,34+;22-,26+,28-,32-,34+;22-,26-,28+,32+,34-;22-,26-,28+,32-,34-/m1100/s1.
What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 2320.66 g/mol, XLogP of 25.44, 28 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 159563237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).