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

C15H13FN2O3 — CID 135836970

IUPACN-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide
SMILESC[C@@H]1C/C(=N\NC(=O)c2ccco2)c2c(O)ccc(F)c21
InChIInChI=1S/C15H13FN2O3/c1-8-7-10(14-11(19)5-4-9(16)13(8)14)17-18-15(20)12-3-2-6-21-12/h2-6,8,19H,7H2,1H3,(H,18,20)/b17-10+/t8-/m1/s1
InChIKeyPRMQRGPZPDHQHE-AYRXURKISA-N
MW288.28 g/mol
LogP2.77
Rot. Bonds2

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

N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide (PubChem CID 135836970) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide
PubChem CID135836970
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC NameN-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide
SMILESC[C@@H]1C/C(=N\NC(=O)c2ccco2)c2c(O)ccc(F)c21
InChIInChI=1S/C15H13FN2O3/c1-8-7-10(14-11(19)5-4-9(16)13(8)14)17-18-15(20)12-3-2-6-21-12/h2-6,8,19H,7H2,1H3,(H,18,20)/b17-10+/t8-/m1/s1
InChIKeyPRMQRGPZPDHQHE-AYRXURKISA-N
XLogP2.77
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.77
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)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide?
The IUPAC name of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide (CID 135836970) is N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide?
The canonical SMILES for N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide is C[C@@H]1C/C(=N\NC(=O)c2ccco2)c2c(O)ccc(F)c21.
What is the InChIKey of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide?
The InChIKey is PRMQRGPZPDHQHE-AYRXURKISA-N. The full InChI is InChI=1S/C15H13FN2O3/c1-8-7-10(14-11(19)5-4-9(16)13(8)14)17-18-15(20)12-3-2-6-21-12/h2-6,8,19H,7H2,1H3,(H,18,20)/b17-10+/t8-/m1/s1.
What are the key properties of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide?
N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide has a molecular weight of 288.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]furan-2-carboxamide is sourced from PubChem (CID 135836970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).