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

C37H44ClN3O4S — CID 159521803

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]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-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 159521803) has the molecular formula C37H44ClN3O4S and a molecular weight of 662.30 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]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-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 159521803
• Molecular Formula: C37H44ClN3O4S
• Molecular Weight: 662.30 g/mol
• Exact Mass: 661.27
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]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)[C@H]1CCC[C@H](Sc3ncccn3)C1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C37H44ClN3O4S/c1-43-34(25-6-3-8-29(19-25)46-36-39-16-5-17-40-36)30-12-9-27(30)21-41-22-37(15-4-7-24-18-28(38)11-13-31(24)37)23-45-33-14-10-26(20-32(33)41)35(42)44-2/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: FILTYNQAJVPWCE-UOEPKXLZSA-N
• XLogP: 7.78
• TPSA: 73.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.30
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]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-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 159521803) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]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-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]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-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]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)[C@H]1CCC[C@H](Sc3ncccn3)C1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

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

The InChIKey is FILTYNQAJVPWCE-UOEPKXLZSA-N. The full InChI is InChI=1S/C37H44ClN3O4S/c1-43-34(25-6-3-8-29(19-25)46-36-39-16-5-17-40-36)30-12-9-27(30)21-41-22-37(15-4-7-24-18-28(38)11-13-31(24)37)23-45-33-14-10-26(20-32(33)41)35(42)44-2/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-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]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-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 662.30 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-pyrimidin-2-ylsulfanylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 159521803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).