N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C26H32ClFN2O6S — CID 137487283

IUPACN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC(C(NC(=O)C2NCC3C=C(C#Cc4cccc(F)c4)CCOC32)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C26H32ClFN2O6S/c1-13(27)18(24-21(32)20(31)22(33)26(36-24)37-2)30-25(34)19-23-16(12-29-19)10-15(8-9-35-23)7-6-14-4-3-5-17(28)11-14/h3-5,10-11,13,16,18-24,26,29,31-33H,8-9,12H2,1-2H3,(H,30,34)
InChIKeyYENFYTNPYPIDHA-UHFFFAOYSA-N
MW555.07 g/mol
LogP0.76
Rot. Bonds5

About N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487283) has the molecular formula C26H32ClFN2O6S and a molecular weight of 555.07 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID137487283
Molecular FormulaC26H32ClFN2O6S
Molecular Weight555.07 g/mol
Exact Mass554.17
IUPAC NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC(C(NC(=O)C2NCC3C=C(C#Cc4cccc(F)c4)CCOC32)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C26H32ClFN2O6S/c1-13(27)18(24-21(32)20(31)22(33)26(36-24)37-2)30-25(34)19-23-16(12-29-19)10-15(8-9-35-23)7-6-14-4-3-5-17(28)11-14/h3-5,10-11,13,16,18-24,26,29,31-33H,8-9,12H2,1-2H3,(H,30,34)
InChIKeyYENFYTNPYPIDHA-UHFFFAOYSA-N
XLogP0.76
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.07
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487283) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC1OC(C(NC(=O)C2NCC3C=C(C#Cc4cccc(F)c4)CCOC32)C(C)Cl)C(O)C(O)C1O.
What is the InChIKey of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is YENFYTNPYPIDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O6S/c1-13(27)18(24-21(32)20(31)22(33)26(36-24)37-2)30-25(34)19-23-16(12-29-19)10-15(8-9-35-23)7-6-14-4-3-5-17(28)11-14/h3-5,10-11,13,16,18-24,26,29,31-33H,8-9,12H2,1-2H3,(H,30,34).
What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 555.07 g/mol, XLogP of 0.76, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).