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

C37H44ClN3O6S — CID 166665140

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]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-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665140) has the molecular formula C37H44ClN3O6S and a molecular weight of 694.29 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]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-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166665140
• Molecular Formula: C37H44ClN3O6S
• Molecular Weight: 694.29 g/mol
• Exact Mass: 693.26
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]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]1C(OC)[C@H]1CCC[C@@H](S(=O)(=O)c3ncccn3)C1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C37H44ClN3O6S/c1-45-34(25-6-3-8-29(19-25)48(43,44)36-39-16-5-17-40-36)30-12-9-27(30)21-41-22-37(15-4-7-24-18-28(38)11-13-31(24)37)23-47-33-14-10-26(20-32(33)41)35(42)46-2/h5,10-11,13-14,16-18,20,25,27,29-30,34H,3-4,6-9,12,15,19,21-23H2,1-2H3/t25-,27-,29+,30+,34?,37-/m0/s1
• InChIKey: QEIHPMYVNGPLFY-BKYXBUAPSA-N
• XLogP: 6.46
• TPSA: 107.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.29
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]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-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665140) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]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 (4S)-7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]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-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]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]1C(OC)[C@H]1CCC[C@@H](S(=O)(=O)c3ncccn3)C1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

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

The InChIKey is QEIHPMYVNGPLFY-BKYXBUAPSA-N. The full InChI is InChI=1S/C37H44ClN3O6S/c1-45-34(25-6-3-8-29(19-25)48(43,44)36-39-16-5-17-40-36)30-12-9-27(30)21-41-22-37(15-4-7-24-18-28(38)11-13-31(24)37)23-47-33-14-10-26(20-32(33)41)35(42)46-2/h5,10-11,13-14,16-18,20,25,27,29-30,34H,3-4,6-9,12,15,19,21-23H2,1-2H3/t25-,27-,29+,30+,34?,37-/m0/s1.

What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]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-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 694.29 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[methoxy-[(1S,3R)-3-pyrimidin-2-ylsulfonylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).