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

C17H16FN3O2 — CID 135735284

IUPAC4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide
SMILESC[C@H]1C/C(=N\NC(=O)c2ccc(N)cc2)c2c(O)ccc(F)c21
InChIInChI=1S/C17H16FN3O2/c1-9-8-13(16-14(22)7-6-12(18)15(9)16)20-21-17(23)10-2-4-11(19)5-3-10/h2-7,9,22H,8,19H2,1H3,(H,21,23)/b20-13+/t9-/m0/s1
InChIKeyYJIBNMXPOJIGPQ-PQHMUEMWSA-N
MW313.33 g/mol
LogP2.75
Rot. Bonds2

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

4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide (PubChem CID 135735284) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide
PubChem CID135735284
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide
SMILESC[C@H]1C/C(=N\NC(=O)c2ccc(N)cc2)c2c(O)ccc(F)c21
InChIInChI=1S/C17H16FN3O2/c1-9-8-13(16-14(22)7-6-12(18)15(9)16)20-21-17(23)10-2-4-11(19)5-3-10/h2-7,9,22H,8,19H2,1H3,(H,21,23)/b20-13+/t9-/m0/s1
InChIKeyYJIBNMXPOJIGPQ-PQHMUEMWSA-N
XLogP2.75
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide?
The IUPAC name of 4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide (CID 135735284) is 4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide.
What is the SMILES notation for 4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide?
The canonical SMILES for 4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide is C[C@H]1C/C(=N\NC(=O)c2ccc(N)cc2)c2c(O)ccc(F)c21.
What is the InChIKey of 4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide?
The InChIKey is YJIBNMXPOJIGPQ-PQHMUEMWSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-9-8-13(16-14(22)7-6-12(18)15(9)16)20-21-17(23)10-2-4-11(19)5-3-10/h2-7,9,22H,8,19H2,1H3,(H,21,23)/b20-13+/t9-/m0/s1.
What are the key properties of 4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide?
4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide has a molecular weight of 313.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide is sourced from PubChem (CID 135735284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).