N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C25H39ClFN3O6S — CID 137487254

IUPACN-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC(O)C(O)C(C(O)CO)C(NC(=O)C1NCC2CC(NCc3ccc(F)cc3)CCOC21)C(C)Cl
InChIInChI=1S/C25H39ClFN3O6S/c1-13(26)20(19(18(32)12-31)22(33)25(35)37-2)30-24(34)21-23-15(11-29-21)9-17(7-8-36-23)28-10-14-3-5-16(27)6-4-14/h3-6,13,15,17-23,25,28-29,31-33,35H,7-12H2,1-2H3,(H,30,34)
InChIKeyPMASYSQGQCFRSK-UHFFFAOYSA-N
MW564.12 g/mol
LogP0.17
Rot. Bonds12

About N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487254) has the molecular formula C25H39ClFN3O6S and a molecular weight of 564.12 g/mol. Its IUPAC name is N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID137487254
Molecular FormulaC25H39ClFN3O6S
Molecular Weight564.12 g/mol
Exact Mass563.22
IUPAC NameN-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC(O)C(O)C(C(O)CO)C(NC(=O)C1NCC2CC(NCc3ccc(F)cc3)CCOC21)C(C)Cl
InChIInChI=1S/C25H39ClFN3O6S/c1-13(26)20(19(18(32)12-31)22(33)25(35)37-2)30-24(34)21-23-15(11-29-21)9-17(7-8-36-23)28-10-14-3-5-16(27)6-4-14/h3-6,13,15,17-23,25,28-29,31-33,35H,7-12H2,1-2H3,(H,30,34)
InChIKeyPMASYSQGQCFRSK-UHFFFAOYSA-N
XLogP0.17
TPSA143.31 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.12
LogP ≤ 50.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-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-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487254) is N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC(O)C(O)C(C(O)CO)C(NC(=O)C1NCC2CC(NCc3ccc(F)cc3)CCOC21)C(C)Cl.
What is the InChIKey of N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is PMASYSQGQCFRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClFN3O6S/c1-13(26)20(19(18(32)12-31)22(33)25(35)37-2)30-24(34)21-23-15(11-29-21)9-17(7-8-36-23)28-10-14-3-5-16(27)6-4-14/h3-6,13,15,17-23,25,28-29,31-33,35H,7-12H2,1-2H3,(H,30,34).
What are the key properties of N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 564.12 g/mol, XLogP of 0.17, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-[(4-fluorophenyl)methylamino]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).