1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide

C17H24FN3O3 — CID 127245448

IUPAC1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(Cc2cccc(OC)c2F)CCN(C(C)=O)C1
InChIInChI=1S/C17H24FN3O3/c1-12(22)21-8-7-20(10-14(11-21)17(23)19-2)9-13-5-4-6-15(24-3)16(13)18/h4-6,14H,7-11H2,1-3H3,(H,19,23)
InChIKeyPYLRHGURYPSGKY-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.86
Rot. Bonds4

About 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide

1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide (PubChem CID 127245448) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide
PubChem CID127245448
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)C1CN(Cc2cccc(OC)c2F)CCN(C(C)=O)C1
InChIInChI=1S/C17H24FN3O3/c1-12(22)21-8-7-20(10-14(11-21)17(23)19-2)9-13-5-4-6-15(24-3)16(13)18/h4-6,14H,7-11H2,1-3H3,(H,19,23)
InChIKeyPYLRHGURYPSGKY-UHFFFAOYSA-N
XLogP0.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-1-acetyl-4-(1H-indol-4-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124959435
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
(6R)-1-[(2-ethoxyphenyl)methyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124991058
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
1-acetyl-N-methyl-4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-6-carboxamide
CID 110107506
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684119
1-acetyl-4-(2H-chromen-3-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 127245431
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 83811098
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
(6S)-1-acetyl-4-(1H-imidazol-5-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124945058

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide (CID 127245448) is 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide is CNC(=O)C1CN(Cc2cccc(OC)c2F)CCN(C(C)=O)C1.
What is the InChIKey of 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is PYLRHGURYPSGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-12(22)21-8-7-20(10-14(11-21)17(23)19-2)9-13-5-4-6-15(24-3)16(13)18/h4-6,14H,7-11H2,1-3H3,(H,19,23).
What are the key properties of 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide?
1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).