(4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C37H44ClN3O4S — CID 142443340

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

(4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 142443340) has the molecular formula C37H44ClN3O4S and a molecular weight of 662.30 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 142443340
• Molecular Formula: C37H44ClN3O4S
• Molecular Weight: 662.30 g/mol
• Exact Mass: 661.27
• IUPAC Name: (4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: CC/C=C/[C@](O)(c1cccnc1)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21
• InChI: InChI=1S/C37H44ClN3O4S/c1-4-5-17-37(43,29-9-7-18-39-21-29)32-13-10-28(32)22-41-23-36(16-6-8-26-19-30(38)12-14-31(26)36)24-45-34-15-11-27(20-33(34)41)35(42)40-46(44)25(2)3/h5,7,9,11-12,14-15,17-21,25,28,32,43H,4,6,8,10,13,16,22-24H2,1-3H3,(H,40,42)/b17-5+/t28?,32?,36-,37-,46?/m0/s1
• InChIKey: UUNKCTSMXLIQIS-PYEKVEDJSA-N
• XLogP: 6.89
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.30
LogP ≤ 5	6.89
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,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 142443340) is (4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[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'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is CC/C=C/[C@](O)(c1cccnc1)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.

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

The InChIKey is UUNKCTSMXLIQIS-PYEKVEDJSA-N. The full InChI is InChI=1S/C37H44ClN3O4S/c1-4-5-17-37(43,29-9-7-18-39-21-29)32-13-10-28(32)22-41-23-36(16-6-8-26-19-30(38)12-14-31(26)36)24-45-34-15-11-27(20-33(34)41)35(42)40-46(44)25(2)3/h5,7,9,11-12,14-15,17-21,25,28,32,43H,4,6,8,10,13,16,22-24H2,1-3H3,(H,40,42)/b17-5+/t28?,32?,36-,37-,46?/m0/s1.

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

(4S)-7-chloro-5'-[[2-[(E,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 662.30 g/mol, XLogP of 6.89, 9 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,1R)-1-hydroxy-1-pyridin-3-ylpent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 142443340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).