1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one

C19H27FN2O2 — CID 110797362

IUPAC1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O2/c1-15(2)14-19(24)22-11-3-10-21(12-13-22)18(23)9-6-16-4-7-17(20)8-5-16/h4-5,7-8,15H,3,6,9-14H2,1-2H3
InChIKeyCJKKXNYSRBWTEF-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.87
Rot. Bonds5

About 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one

1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 110797362) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID110797362
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O2/c1-15(2)14-19(24)22-11-3-10-21(12-13-22)18(23)9-6-16-4-7-17(20)8-5-16/h4-5,7-8,15H,3,6,9-14H2,1-2H3
InChIKeyCJKKXNYSRBWTEF-UHFFFAOYSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
1-[4-[3-(3-fluorophenyl)propanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110604587
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811792
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 110799507
3-(4-fluorophenyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 110633755

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 110797362) is 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(C(=O)CCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is CJKKXNYSRBWTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-15(2)14-19(24)22-11-3-10-21(12-13-22)18(23)9-6-16-4-7-17(20)8-5-16/h4-5,7-8,15H,3,6,9-14H2,1-2H3.
What are the key properties of 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one?
1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 334.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110797362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).