methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C31H38ClNO5 — CID 162456775

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-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-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 162456775) has the molecular formula C31H38ClNO5 and a molecular weight of 540.10 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-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-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 162456775
• Molecular Formula: C31H38ClNO5
• Molecular Weight: 540.10 g/mol
• Exact Mass: 539.24
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-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]1CC(O)C[C@H](C)O1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C31H38ClNO5/c1-19-12-24(34)15-29(38-19)25-8-5-22(25)16-33-17-31(11-3-4-20-13-23(32)7-9-26(20)31)18-37-28-10-6-21(14-27(28)33)30(35)36-2/h6-7,9-10,13-14,19,22,24-25,29,34H,3-5,8,11-12,15-18H2,1-2H3/t19-,22-,24?,25+,29-,31-/m0/s1
• InChIKey: PBCXHBGWYAVNQZ-VLABMPGSSA-N
• XLogP: 5.55
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.10
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-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-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 162456775) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-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-[(2S,6S)-4-hydroxy-6-methyloxan-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-[(2S,6S)-4-hydroxy-6-methyloxan-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]1CC(O)C[C@H](C)O1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is PBCXHBGWYAVNQZ-VLABMPGSSA-N. The full InChI is InChI=1S/C31H38ClNO5/c1-19-12-24(34)15-29(38-19)25-8-5-22(25)16-33-17-31(11-3-4-20-13-23(32)7-9-26(20)31)18-37-28-10-6-21(14-27(28)33)30(35)36-2/h6-7,9-10,13-14,19,22,24-25,29,34H,3-5,8,11-12,15-18H2,1-2H3/t19-,22-,24?,25+,29-,31-/m0/s1.

What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-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-[(2S,6S)-4-hydroxy-6-methyloxan-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 540.10 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-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 162456775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).