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

C25H34ClFN2O5S — CID 137487262

IUPACN-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESC=C1C(SC)OC(C(NC(=O)C2NCC3CC(c4ccc(F)cc4)CCOC32)C(C)Cl)C(O)C1O
InChIInChI=1S/C25H34ClFN2O5S/c1-12-20(30)21(31)23(34-25(12)35-3)18(13(2)26)29-24(32)19-22-16(11-28-19)10-15(8-9-33-22)14-4-6-17(27)7-5-14/h4-7,13,15-16,18-23,25,28,30-31H,1,8-11H2,2-3H3,(H,29,32)
InChIKeyVPFLBDMNZWUZHI-UHFFFAOYSA-N
MW529.07 g/mol
LogP2.15
Rot. Bonds6

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

N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487262) has the molecular formula C25H34ClFN2O5S and a molecular weight of 529.07 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID137487262
Molecular FormulaC25H34ClFN2O5S
Molecular Weight529.07 g/mol
Exact Mass528.19
IUPAC NameN-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESC=C1C(SC)OC(C(NC(=O)C2NCC3CC(c4ccc(F)cc4)CCOC32)C(C)Cl)C(O)C1O
InChIInChI=1S/C25H34ClFN2O5S/c1-12-20(30)21(31)23(34-25(12)35-3)18(13(2)26)29-24(32)19-22-16(11-28-19)10-15(8-9-33-22)14-4-6-17(27)7-5-14/h4-7,13,15-16,18-23,25,28,30-31H,1,8-11H2,2-3H3,(H,29,32)
InChIKeyVPFLBDMNZWUZHI-UHFFFAOYSA-N
XLogP2.15
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.07
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487262) is N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-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-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is C=C1C(SC)OC(C(NC(=O)C2NCC3CC(c4ccc(F)cc4)CCOC32)C(C)Cl)C(O)C1O.
What is the InChIKey of N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is VPFLBDMNZWUZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClFN2O5S/c1-12-20(30)21(31)23(34-25(12)35-3)18(13(2)26)29-24(32)19-22-16(11-28-19)10-15(8-9-33-22)14-4-6-17(27)7-5-14/h4-7,13,15-16,18-23,25,28,30-31H,1,8-11H2,2-3H3,(H,29,32).
What are the key properties of N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 529.07 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-1-(3,4-dihydroxy-5-methylidene-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).