N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide

C17H17FN2O3 — CID 135836861

IUPACN-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N/N=C2\C[C@H](C)c3c(F)ccc(O)c32)c(C)o1
InChIInChI=1S/C17H17FN2O3/c1-8-6-13(16-14(21)5-4-12(18)15(8)16)19-20-17(22)11-7-9(2)23-10(11)3/h4-5,7-8,21H,6H2,1-3H3,(H,20,22)/b19-13+/t8-/m0/s1
InChIKeyDFGYVNICWURWBA-DOSSUMKYSA-N
MW316.33 g/mol
LogP3.38
Rot. Bonds2

About N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide

N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide (PubChem CID 135836861) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide
PubChem CID135836861
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC NameN-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N/N=C2\C[C@H](C)c3c(F)ccc(O)c32)c(C)o1
InChIInChI=1S/C17H17FN2O3/c1-8-6-13(16-14(21)5-4-12(18)15(8)16)19-20-17(22)11-7-9(2)23-10(11)3/h4-5,7-8,21H,6H2,1-3H3,(H,20,22)/b19-13+/t8-/m0/s1
InChIKeyDFGYVNICWURWBA-DOSSUMKYSA-N
XLogP3.38
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide (CID 135836861) is N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)N/N=C2\C[C@H](C)c3c(F)ccc(O)c32)c(C)o1.
What is the InChIKey of N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is DFGYVNICWURWBA-DOSSUMKYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-8-6-13(16-14(21)5-4-12(18)15(8)16)19-20-17(22)11-7-9(2)23-10(11)3/h4-5,7-8,21H,6H2,1-3H3,(H,20,22)/b19-13+/t8-/m0/s1.
What are the key properties of N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide?
N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 316.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 135836861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).