5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid

C33H46ClFN2O4S — CID 155008517

IUPAC5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
SMILESCCCc1c(C2COc3ccc(C(=O)O)cc3N(CCC(CC)C(OC)/C(C)=C/CCC(C)SN)C2)ccc(Cl)c1F
InChIInChI=1S/C33H46ClFN2O4S/c1-6-9-27-26(13-14-28(34)31(27)35)25-19-37(29-18-24(33(38)39)12-15-30(29)41-20-25)17-16-23(7-2)32(40-5)21(3)10-8-11-22(4)42-36/h10,12-15,18,22-23,25,32H,6-9,11,16-17,19-20,36H2,1-5H3,(H,38,39)/b21-10+
InChIKeySLTURIWJJLDQKL-UFFVCSGVSA-N
MW621.26 g/mol
LogP8.27
Rot. Bonds15

About 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid

5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid (PubChem CID 155008517) has the molecular formula C33H46ClFN2O4S and a molecular weight of 621.26 g/mol. Its IUPAC name is 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
PubChem CID155008517
Molecular FormulaC33H46ClFN2O4S
Molecular Weight621.26 g/mol
Exact Mass620.29
IUPAC Name5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
SMILESCCCc1c(C2COc3ccc(C(=O)O)cc3N(CCC(CC)C(OC)/C(C)=C/CCC(C)SN)C2)ccc(Cl)c1F
InChIInChI=1S/C33H46ClFN2O4S/c1-6-9-27-26(13-14-28(34)31(27)35)25-19-37(29-18-24(33(38)39)12-15-30(29)41-20-25)17-16-23(7-2)32(40-5)21(3)10-8-11-22(4)42-36/h10,12-15,18,22-23,25,32H,6-9,11,16-17,19-20,36H2,1-5H3,(H,38,39)/b21-10+
InChIKeySLTURIWJJLDQKL-UFFVCSGVSA-N
XLogP8.27
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.26
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
The IUPAC name of 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid (CID 155008517) is 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid.
What is the SMILES notation for 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
The canonical SMILES for 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid is CCCc1c(C2COc3ccc(C(=O)O)cc3N(CCC(CC)C(OC)/C(C)=C/CCC(C)SN)C2)ccc(Cl)c1F.
What is the InChIKey of 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
The InChIKey is SLTURIWJJLDQKL-UFFVCSGVSA-N. The full InChI is InChI=1S/C33H46ClFN2O4S/c1-6-9-27-26(13-14-28(34)31(27)35)25-19-37(29-18-24(33(38)39)12-15-30(29)41-20-25)17-16-23(7-2)32(40-5)21(3)10-8-11-22(4)42-36/h10,12-15,18,22-23,25,32H,6-9,11,16-17,19-20,36H2,1-5H3,(H,38,39)/b21-10+.
What are the key properties of 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid has a molecular weight of 621.26 g/mol, XLogP of 8.27, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-9-aminosulfanyl-3-ethyl-4-methoxy-5-methyldec-5-enyl]-3-(4-chloro-3-fluoro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid is sourced from PubChem (CID 155008517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).