sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol

C40H54ClF2N3NaO4S- — CID 153364449

About sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol

sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol (PubChem CID 153364449) has the molecular formula C40H54ClF2N3NaO4S- and a molecular weight of 769.40 g/mol. Its IUPAC name is sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol.

Molecular Properties

• Compound Name: sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol
• PubChem CID: 153364449
• Molecular Formula: C40H54ClF2N3NaO4S-
• Molecular Weight: 769.40 g/mol
• Exact Mass: 768.34
• IUPAC Name: sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol
• SMILES: CO.C[C@H](CS)C/C=C/C[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(N)=O)cc21.O=[C-]NC1CC2(C1)CC(F)(F)C2.[H-].[Na+]
• InChI: InChI=1S/C31H39ClN2O2S.C8H10F2NO.CH4O.Na.H/c1-21(18-37)5-2-3-6-22-8-9-25(22)17-34-19-31(14-4-7-23-15-26(32)11-12-27(23)31)20-36-29-13-10-24(30(33)35)16-28(29)34;9-8(10)3-7(4-8)1-6(2-7)11-5-12;1-2;;/h2-3,10-13,15-16,21-22,25,37H,4-9,14,17-20H2,1H3,(H2,33,35);6H,1-4H2,(H,11,12);2H,1H3;;/q;-1;;+1;-1/b3-2+;;;;/t21-,22+,25-,31-;;;;/m0..../s1
• InChIKey: MQBLUSHGHFLAAO-DPYPSCFVSA-N
• XLogP: 4.79
• TPSA: 104.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.40
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol?

The IUPAC name of sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol (CID 153364449) is sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol.

What is the SMILES notation for sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol?

The canonical SMILES for sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol is CO.C[C@H](CS)C/C=C/C[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(N)=O)cc21.O=[C-]NC1CC2(C1)CC(F)(F)C2.[H-].[Na+].

What is the InChIKey of sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol?

The InChIKey is MQBLUSHGHFLAAO-DPYPSCFVSA-N. The full InChI is InChI=1S/C31H39ClN2O2S.C8H10F2NO.CH4O.Na.H/c1-21(18-37)5-2-3-6-22-8-9-25(22)17-34-19-31(14-4-7-23-15-26(32)11-12-27(23)31)20-36-29-13-10-24(30(33)35)16-28(29)34;9-8(10)3-7(4-8)1-6(2-7)11-5-12;1-2;;/h2-3,10-13,15-16,21-22,25,37H,4-9,14,17-20H2,1H3,(H2,33,35);6H,1-4H2,(H,11,12);2H,1H3;;/q;-1;;+1;-1/b3-2+;;;;/t21-,22+,25-,31-;;;;/m0..../s1.

What are the key properties of sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol?

sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol has a molecular weight of 769.40 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol is sourced from PubChem (CID 153364449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).