2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide

C27H27FN4O3 — CID 69336964

IUPAC2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(N3CCCCCC3=O)cc2F)c2ccccc2)c1
InChIInChI=1S/C27H27FN4O3/c28-22-17-20(32-15-6-2-5-12-24(32)33)13-14-23(22)31-27(34)25(18-8-3-1-4-9-18)35-21-11-7-10-19(16-21)26(29)30/h1,3-4,7-11,13-14,16-17,25H,2,5-6,12,15H2,(H3,29,30)(H,31,34)
InChIKeyBJGICDLRXFDQFI-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.78
Rot. Bonds7

About 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide

2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide (PubChem CID 69336964) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide
PubChem CID69336964
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(N3CCCCCC3=O)cc2F)c2ccccc2)c1
InChIInChI=1S/C27H27FN4O3/c28-22-17-20(32-15-6-2-5-12-24(32)33)13-14-23(22)31-27(34)25(18-8-3-1-4-9-18)35-21-11-7-10-19(16-21)26(29)30/h1,3-4,7-11,13-14,16-17,25H,2,5-6,12,15H2,(H3,29,30)(H,31,34)
InChIKeyBJGICDLRXFDQFI-UHFFFAOYSA-N
XLogP4.78
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.78
H-Bond Donors ≤ 53
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 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide (CID 69336964) is 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide is [H]/N=C(\N)c1cccc(OC(C(=O)Nc2ccc(N3CCCCCC3=O)cc2F)c2ccccc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide?
The InChIKey is BJGICDLRXFDQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c28-22-17-20(32-15-6-2-5-12-24(32)33)13-14-23(22)31-27(34)25(18-8-3-1-4-9-18)35-21-11-7-10-19(16-21)26(29)30/h1,3-4,7-11,13-14,16-17,25H,2,5-6,12,15H2,(H3,29,30)(H,31,34).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide?
2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide has a molecular weight of 474.54 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 69336964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).