5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C34H37BrClN3O4S — CID 166665663

About 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665663) has the molecular formula C34H37BrClN3O4S and a molecular weight of 699.11 g/mol. Its IUPAC name is 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

Molecular Properties

• Compound Name: 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665663
• Molecular Formula: C34H37BrClN3O4S
• Molecular Weight: 699.11 g/mol
• Exact Mass: 697.14
• IUPAC Name: 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)/C=C(\Br)CCCSc1ncccn1)CC1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C34H37BrClN3O4S/c35-25(5-2-15-44-33-37-13-3-14-38-33)18-30(40)27-9-6-24(27)19-39-20-34(12-1-4-22-16-26(36)8-10-28(22)34)21-43-31-11-7-23(32(41)42)17-29(31)39/h3,7-8,10-11,13-14,16-18,24,27,30,40H,1-2,4-6,9,12,15,19-21H2,(H,41,42)/b25-18-/t24-,27+,30?,34?/m0/s1
• InChIKey: XSDFUGUTFWTFKF-ZETOWXNJSA-N
• XLogP: 7.54
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.11
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The IUPAC name of 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665663) is 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

What is the SMILES notation for 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The canonical SMILES for 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is O=C(O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)/C=C(\Br)CCCSc1ncccn1)CC1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is XSDFUGUTFWTFKF-ZETOWXNJSA-N. The full InChI is InChI=1S/C34H37BrClN3O4S/c35-25(5-2-15-44-33-37-13-3-14-38-33)18-30(40)27-9-6-24(27)19-39-20-34(12-1-4-22-16-26(36)8-10-28(22)34)21-43-31-11-7-23(32(41)42)17-29(31)39/h3,7-8,10-11,13-14,16-18,24,27,30,40H,1-2,4-6,9,12,15,19-21H2,(H,41,42)/b25-18-/t24-,27+,30?,34?/m0/s1.

What are the key properties of 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 699.11 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[[(1R,2R)-2-[(Z)-3-bromo-1-hydroxy-6-pyrimidin-2-ylsulfanylhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166665663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).