N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide

C21H24FN3O3 — CID 138381456

IUPACN-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C21H24FN3O3/c22-18-9-4-5-10-19(18)23-21(27)25-13-6-12-24(14-15-25)20(26)11-16-28-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,23,27)
InChIKeyQYLOINLZERIQFK-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.36
Rot. Bonds5

About N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide

N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide (PubChem CID 138381456) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide
PubChem CID138381456
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C21H24FN3O3/c22-18-9-4-5-10-19(18)23-21(27)25-13-6-12-24(14-15-25)20(26)11-16-28-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,23,27)
InChIKeyQYLOINLZERIQFK-UHFFFAOYSA-N
XLogP3.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547506
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione
CID 108546099
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749959
2-fluoro-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 108549375

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide (CID 138381456) is N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide is O=C(CCOc1ccccc1)N1CCCN(C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QYLOINLZERIQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c22-18-9-4-5-10-19(18)23-21(27)25-13-6-12-24(14-15-25)20(26)11-16-28-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,23,27).
What are the key properties of N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide?
N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-(3-phenoxypropanoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138381456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).