N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide

C27H28FN3O3 — CID 122189494

IUPACN-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2c3cc(/N=C(\C)N(C)Cc4ccc(F)cc4)ccc3C[C@H]2O)cc1
InChIInChI=1S/C27H28FN3O3/c1-17(31(2)16-18-4-9-21(28)10-5-18)29-22-11-6-20-14-25(32)26(24(20)15-22)30-27(33)19-7-12-23(34-3)13-8-19/h4-13,15,25-26,32H,14,16H2,1-3H3,(H,30,33)/b29-17+/t25-,26-/m1/s1
InChIKeyVUHFTOXCJSJPEQ-WIVNOQECSA-N
MW461.54 g/mol
LogP4.40
Rot. Bonds6

About N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide

N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide (PubChem CID 122189494) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide
PubChem CID122189494
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC NameN-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2c3cc(/N=C(\C)N(C)Cc4ccc(F)cc4)ccc3C[C@H]2O)cc1
InChIInChI=1S/C27H28FN3O3/c1-17(31(2)16-18-4-9-21(28)10-5-18)29-22-11-6-20-14-25(32)26(24(20)15-22)30-27(33)19-7-12-23(34-3)13-8-19/h4-13,15,25-26,32H,14,16H2,1-3H3,(H,30,33)/b29-17+/t25-,26-/m1/s1
InChIKeyVUHFTOXCJSJPEQ-WIVNOQECSA-N
XLogP4.40
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide?
The IUPAC name of N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide (CID 122189494) is N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H]2c3cc(/N=C(\C)N(C)Cc4ccc(F)cc4)ccc3C[C@H]2O)cc1.
What is the InChIKey of N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide?
The InChIKey is VUHFTOXCJSJPEQ-WIVNOQECSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-17(31(2)16-18-4-9-21(28)10-5-18)29-22-11-6-20-14-25(32)26(24(20)15-22)30-27(33)19-7-12-23(34-3)13-8-19/h4-13,15,25-26,32H,14,16H2,1-3H3,(H,30,33)/b29-17+/t25-,26-/m1/s1.
What are the key properties of N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide?
N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide has a molecular weight of 461.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide is sourced from PubChem (CID 122189494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).