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

C18H15FN2O4 — CID 135836843

IUPACN-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1C/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2c(O)ccc(F)c21
InChIInChI=1S/C18H15FN2O4/c1-9-6-12(17-13(22)4-3-11(19)16(9)17)20-21-18(23)10-2-5-14-15(7-10)25-8-24-14/h2-5,7,9,22H,6,8H2,1H3,(H,21,23)/b20-12+/t9-/m1/s1
InChIKeyZJIHNCZPCZBPAS-OXBFRWJMSA-N
MW342.33 g/mol
LogP2.90
Rot. Bonds2

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

N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135836843) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide
PubChem CID135836843
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC NameN-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1C/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2c(O)ccc(F)c21
InChIInChI=1S/C18H15FN2O4/c1-9-6-12(17-13(22)4-3-11(19)16(9)17)20-21-18(23)10-2-5-14-15(7-10)25-8-24-14/h2-5,7,9,22H,6,8H2,1H3,(H,21,23)/b20-12+/t9-/m1/s1
InChIKeyZJIHNCZPCZBPAS-OXBFRWJMSA-N
XLogP2.90
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-fluoro-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]benzamide
CID 135836849
N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2,5-dimethylfuran-3-carboxamide
CID 135836861
N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(2-methoxyanilino)acetamide
CID 135735292
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233201
N-[(E)-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233208
N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide
CID 4845190
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[[(2R)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7412982
N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide
CID 42912492
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9410613
(1R,3E)-3-[(3,5-dichloro-2-pyridinyl)hydrazinylidene]-7-fluoro-1-methyl-1,2-dihydroinden-4-ol
CID 135836986

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide (CID 135836843) is N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide is C[C@@H]1C/C(=N\NC(=O)c2ccc3c(c2)OCO3)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]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZJIHNCZPCZBPAS-OXBFRWJMSA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-9-6-12(17-13(22)4-3-11(19)16(9)17)20-21-18(23)10-2-5-14-15(7-10)25-8-24-14/h2-5,7,9,22H,6,8H2,1H3,(H,21,23)/b20-12+/t9-/m1/s1.
What are the key properties of N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 342.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135836843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).