(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide

C17H22FN3O3 — CID 124982435

IUPAC(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)CCc2ccccc2F)C[C@H](C(N)=O)C1
InChIInChI=1S/C17H22FN3O3/c1-12(22)20-8-9-21(11-14(10-20)17(19)24)16(23)7-6-13-4-2-3-5-15(13)18/h2-5,14H,6-11H2,1H3,(H2,19,24)/t14-/m1/s1
InChIKeyMWZXPSCTKAEFKH-CQSZACIVSA-N
MW335.38 g/mol
LogP0.55
Rot. Bonds4

About (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide

(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide (PubChem CID 124982435) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide
PubChem CID124982435
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide
SMILESCC(=O)N1CCN(C(=O)CCc2ccccc2F)C[C@H](C(N)=O)C1
InChIInChI=1S/C17H22FN3O3/c1-12(22)20-8-9-21(11-14(10-20)17(19)24)16(23)7-6-13-4-2-3-5-15(13)18/h2-5,14H,6-11H2,1H3,(H2,19,24)/t14-/m1/s1
InChIKeyMWZXPSCTKAEFKH-CQSZACIVSA-N
XLogP0.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide
CID 127245309
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
(2S)-4-acetyl-1-[2-(2-fluorophenyl)acetyl]piperazine-2-carboxamide
CID 95811272
4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 110107410
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110667113
(6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide
CID 124986027
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
4-[3-(2-fluorophenyl)propanoyl]-1-methylpiperazin-2-one
CID 110708111
3-(2-fluorophenyl)-1-[2-(2-fluorophenyl)morpholin-4-yl]propan-1-one
CID 110609345

Frequently Asked Questions

What is the IUPAC name of (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide (CID 124982435) is (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide is CC(=O)N1CCN(C(=O)CCc2ccccc2F)C[C@H](C(N)=O)C1.
What is the InChIKey of (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide?
The InChIKey is MWZXPSCTKAEFKH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-12(22)20-8-9-21(11-14(10-20)17(19)24)16(23)7-6-13-4-2-3-5-15(13)18/h2-5,14H,6-11H2,1H3,(H2,19,24)/t14-/m1/s1.
What are the key properties of (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide?
(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124982435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).