methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C38H44ClN3O6S — CID 166665558

About methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665558) has the molecular formula C38H44ClN3O6S and a molecular weight of 706.31 g/mol. Its IUPAC name is methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166665558
• Molecular Formula: C38H44ClN3O6S
• Molecular Weight: 706.31 g/mol
• Exact Mass: 705.26
• IUPAC Name: methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]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](OC)C1=CC[C@H](CS(=O)(=O)c3ncccn3)CC1)CC1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C38H44ClN3O6S/c1-46-35(26-8-6-25(7-9-26)22-49(44,45)37-40-17-4-18-41-37)31-13-10-29(31)21-42-23-38(16-3-5-27-19-30(39)12-14-32(27)38)24-48-34-15-11-28(20-33(34)42)36(43)47-2/h4,8,11-12,14-15,17-20,25,29,31,35H,3,5-7,9-10,13,16,21-24H2,1-2H3/t25-,29-,31+,35-,38?/m0/s1
• InChIKey: OCUDGLWHDIIEHA-YZWVMNIJSA-N
• XLogP: 6.63
• TPSA: 107.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.31
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665558) is methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]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 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]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](CS(=O)(=O)c3ncccn3)CC1)CC1(CCCc3cc(Cl)ccc31)CO2.

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

The InChIKey is OCUDGLWHDIIEHA-YZWVMNIJSA-N. The full InChI is InChI=1S/C38H44ClN3O6S/c1-46-35(26-8-6-25(7-9-26)22-49(44,45)37-40-17-4-18-41-37)31-13-10-29(31)21-42-23-38(16-3-5-27-19-30(39)12-14-32(27)38)24-48-34-15-11-28(20-33(34)42)36(43)47-2/h4,8,11-12,14-15,17-20,25,29,31,35H,3,5-7,9-10,13,16,21-24H2,1-2H3/t25-,29-,31+,35-,38?/m0/s1.

What are the key properties of methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 706.31 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(4R)-4-(pyrimidin-2-ylsulfonylmethyl)cyclohexen-1-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).