methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C33H42ClNO6 — CID 159719351

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]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-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 159719351) has the molecular formula C33H42ClNO6 and a molecular weight of 584.15 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]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,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 159719351
• Molecular Formula: C33H42ClNO6
• Molecular Weight: 584.15 g/mol
• Exact Mass: 583.27
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H]1C[C@H](O[C@H](C)CO)CCO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C33H42ClNO6/c1-21(18-36)41-26-11-13-39-31(16-26)27-8-5-24(27)17-35-19-33(12-3-4-22-14-25(34)7-9-28(22)33)20-40-30-10-6-23(15-29(30)35)32(37)38-2/h6-7,9-10,14-15,21,24,26-27,31,36H,3-5,8,11-13,16-20H2,1-2H3/t21-,24+,26-,27-,31-,33+/m1/s1
• InChIKey: UMPAJXRKOPFWMC-WIKOUVGKSA-N
• XLogP: 5.57
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.15
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]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-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 159719351) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]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-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]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-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]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]1C[C@H](O[C@H](C)CO)CCO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is UMPAJXRKOPFWMC-WIKOUVGKSA-N. The full InChI is InChI=1S/C33H42ClNO6/c1-21(18-36)41-26-11-13-39-31(16-26)27-8-5-24(27)17-35-19-33(12-3-4-22-14-25(34)7-9-28(22)33)20-40-30-10-6-23(15-29(30)35)32(37)38-2/h6-7,9-10,14-15,21,24,26-27,31,36H,3-5,8,11-13,16-20H2,1-2H3/t21-,24+,26-,27-,31-,33+/m1/s1.

What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]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-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 584.15 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4R)-4-[(2R)-1-hydroxypropan-2-yl]oxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 159719351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).