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

C40H54ClN3O6S — CID 166665307

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(1-morpholin-4-ylhex-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-(1-morpholin-4-ylhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 166665307) has the molecular formula C40H54ClN3O6S and a molecular weight of 740.41 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(1-morpholin-4-ylhex-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-(1-morpholin-4-ylhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 166665307
• Molecular Formula: C40H54ClN3O6S
• Molecular Weight: 740.41 g/mol
• Exact Mass: 739.34
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(1-morpholin-4-ylhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCCC(CN1CCOCC1)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/C40H54ClN3O6S/c1-3-5-7-11-37(45)34-15-12-31(34)25-44-27-40(18-8-9-29-23-32(41)14-16-35(29)40)28-50-38-17-13-30(24-36(38)44)39(46)42-51(47,48)33(10-6-4-2)26-43-19-21-49-22-20-43/h4,7,11,13-14,16-17,23-24,31,33-34,37,45H,2-3,5-6,8-10,12,15,18-22,25-28H2,1H3,(H,42,46)/b11-7+/t31-,33?,34+,37?,40-/m0/s1
• InChIKey: ZSRHXSRCEAYBEK-JWIWDQAOSA-N
• XLogP: 6.28
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.41
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1-morpholin-4-ylhex-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-(1-morpholin-4-ylhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 166665307) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(1-morpholin-4-ylhex-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-(1-morpholin-4-ylhex-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-(1-morpholin-4-ylhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCCC(CN1CCOCC1)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-(1-morpholin-4-ylhex-5-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is ZSRHXSRCEAYBEK-JWIWDQAOSA-N. The full InChI is InChI=1S/C40H54ClN3O6S/c1-3-5-7-11-37(45)34-15-12-31(34)25-44-27-40(18-8-9-29-23-32(41)14-16-35(29)40)28-50-38-17-13-30(24-36(38)44)39(46)42-51(47,48)33(10-6-4-2)26-43-19-21-49-22-20-43/h4,7,11,13-14,16-17,23-24,31,33-34,37,45H,2-3,5-6,8-10,12,15,18-22,25-28H2,1H3,(H,42,46)/b11-7+/t31-,33?,34+,37?,40-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-N-(1-morpholin-4-ylhex-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-(1-morpholin-4-ylhex-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 740.41 g/mol, XLogP of 6.28, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-morpholin-4-ylhex-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 166665307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).