(4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine

C36H52ClN3O4S — CID 142443422

About (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine

(4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine (PubChem CID 142443422) has the molecular formula C36H52ClN3O4S and a molecular weight of 658.35 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine
• PubChem CID: 142443422
• Molecular Formula: C36H52ClN3O4S
• Molecular Weight: 658.35 g/mol
• Exact Mass: 657.34
• IUPAC Name: (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine
• SMILES: CC/C=C/C(OC)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CCNC
• InChI: InChI=1S/C33H43ClN2O4S.C3H9N/c1-5-6-9-30(39-4)27-13-10-25(27)19-36-20-33(16-7-8-23-17-26(34)12-14-28(23)33)21-40-31-15-11-24(18-29(31)36)32(37)35-41(38)22(2)3;1-3-4-2/h6,9,11-12,14-15,17-18,22,25,27,30H,5,7-8,10,13,16,19-21H2,1-4H3,(H,35,37);4H,3H2,1-2H3/b9-6+;/t25?,27?,30?,33-,41?;/m0./s1
• InChIKey: GJOAYNYBGZSCGA-CRHSNJMVSA-N
• XLogP: 6.85
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.35
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine?

The IUPAC name of (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine (CID 142443422) is (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine.

What is the SMILES notation for (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine?

The canonical SMILES for (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine is CC/C=C/C(OC)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.CCNC.

What is the InChIKey of (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine?

The InChIKey is GJOAYNYBGZSCGA-CRHSNJMVSA-N. The full InChI is InChI=1S/C33H43ClN2O4S.C3H9N/c1-5-6-9-30(39-4)27-13-10-25(27)19-36-20-33(16-7-8-23-17-26(34)12-14-28(23)33)21-40-31-15-11-24(18-29(31)36)32(37)35-41(38)22(2)3;1-3-4-2/h6,9,11-12,14-15,17-18,22,25,27,30H,5,7-8,10,13,16,19-21H2,1-4H3,(H,35,37);4H,3H2,1-2H3/b9-6+;/t25?,27?,30?,33-,41?;/m0./s1.

What are the key properties of (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine?

(4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine has a molecular weight of 658.35 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[2-[(E)-1-methoxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;N-methylethanamine is sourced from PubChem (CID 142443422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).