(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;2-fluoropyridine

C38H47ClFN3O4S — CID 142445019

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;2-fluoropyridine

(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;2-fluoropyridine (PubChem CID 142445019) has the molecular formula C38H47ClFN3O4S and a molecular weight of 696.33 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;2-fluoropyridine.

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;2-fluoropyridine
• PubChem CID: 142445019
• Molecular Formula: C38H47ClFN3O4S
• Molecular Weight: 696.33 g/mol
• Exact Mass: 695.30
• 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;2-fluoropyridine
• SMILES: CC/C=C/C(OC)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.Fc1ccccn1
• InChI: InChI=1S/C33H43ClN2O4S.C5H4FN/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;6-5-3-1-2-4-7-5/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);1-4H/b9-6+;/t25?,27?,30?,33-,41?;/m0./s1
• InChIKey: DHMQQCRVRCEHHH-CRHSNJMVSA-N
• XLogP: 7.84
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.33
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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;2-fluoropyridine?

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;2-fluoropyridine (CID 142445019) 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;2-fluoropyridine.

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;2-fluoropyridine?

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;2-fluoropyridine is CC/C=C/C(OC)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.Fc1ccccn1.

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;2-fluoropyridine?

The InChIKey is DHMQQCRVRCEHHH-CRHSNJMVSA-N. The full InChI is InChI=1S/C33H43ClN2O4S.C5H4FN/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;6-5-3-1-2-4-7-5/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);1-4H/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;2-fluoropyridine?

(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;2-fluoropyridine has a molecular weight of 696.33 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 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;2-fluoropyridine is sourced from PubChem (CID 142445019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).