(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C37H49ClN2O6S — CID 166665244

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 166665244) has the molecular formula C37H49ClN2O6S and a molecular weight of 685.33 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 166665244
• Molecular Formula: C37H49ClN2O6S
• Molecular Weight: 685.33 g/mol
• Exact Mass: 684.30
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCC(OC)C(C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)/C=C/CCC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C37H49ClN2O6S/c1-5-7-8-12-33(41)30-16-13-28(30)22-40-23-37(19-9-11-26-20-29(38)15-17-31(26)37)24-46-35-18-14-27(21-32(35)40)36(42)39-47(43,44)25(3)34(45-4)10-6-2/h6,8,12,14-15,17-18,20-21,25,28,30,33-34,41H,2,5,7,9-11,13,16,19,22-24H2,1,3-4H3,(H,39,42)/b12-8+/t25?,28-,30+,33?,34?,37-/m0/s1
• InChIKey: XPTXGWYHXDFVGR-LPARTQDOSA-N
• XLogP: 6.60
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.33
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 166665244) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCC(OC)C(C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1C(O)/C=C/CCC)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is XPTXGWYHXDFVGR-LPARTQDOSA-N. The full InChI is InChI=1S/C37H49ClN2O6S/c1-5-7-8-12-33(41)30-16-13-28(30)22-40-23-37(19-9-11-26-20-29(38)15-17-31(26)37)24-46-35-18-14-27(21-32(35)40)36(42)39-47(43,44)25(3)34(45-4)10-6-2/h6,8,12,14-15,17-18,20-21,25,28,30,33-34,41H,2,5,7,9-11,13,16,19,22-24H2,1,3-4H3,(H,39,42)/b12-8+/t25?,28-,30+,33?,34?,37-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 685.33 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(3-methoxyhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 166665244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).