(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide

C23H28FN3O5 — CID 26742199

IUPAC(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C23H28FN3O5/c1-31-13-14-32-19-10-4-16(5-11-19)22(29)26-20-15-27(12-2-3-21(20)28)23(30)25-18-8-6-17(24)7-9-18/h4-11,20-21,28H,2-3,12-15H2,1H3,(H,25,30)(H,26,29)/t20-,21-/m1/s1
InChIKeyJEOAVIHBEQAVIC-NHCUHLMSSA-N
MW445.49 g/mol
LogP2.64
Rot. Bonds7

About (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide

(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide (PubChem CID 26742199) has the molecular formula C23H28FN3O5 and a molecular weight of 445.49 g/mol. Its IUPAC name is (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide
PubChem CID26742199
Molecular FormulaC23H28FN3O5
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C23H28FN3O5/c1-31-13-14-32-19-10-4-16(5-11-19)22(29)26-20-15-27(12-2-3-21(20)28)23(30)25-18-8-6-17(24)7-9-18/h4-11,20-21,28H,2-3,12-15H2,1H3,(H,25,30)(H,26,29)/t20-,21-/m1/s1
InChIKeyJEOAVIHBEQAVIC-NHCUHLMSSA-N
XLogP2.64
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide?
The IUPAC name of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide (CID 26742199) is (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide?
The canonical SMILES for (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide is COCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1.
What is the InChIKey of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide?
The InChIKey is JEOAVIHBEQAVIC-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H28FN3O5/c1-31-13-14-32-19-10-4-16(5-11-19)22(29)26-20-15-27(12-2-3-21(20)28)23(30)25-18-8-6-17(24)7-9-18/h4-11,20-21,28H,2-3,12-15H2,1H3,(H,25,30)(H,26,29)/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide?
(3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(4-fluorophenyl)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepane-1-carboxamide is sourced from PubChem (CID 26742199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).