4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide

C22H28FN3O2 — CID 87002643

IUPAC4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C(C)NC(=O)N2CCCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C22H28FN3O2/c1-17(19-9-10-21(28-2)20(23)15-19)24-22(27)26-12-6-11-25(13-14-26)16-18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H,24,27)
InChIKeyJBKBLXULCSDJJU-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.81
Rot. Bonds5

About 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide

4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 87002643) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID87002643
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(C(C)NC(=O)N2CCCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C22H28FN3O2/c1-17(19-9-10-21(28-2)20(23)15-19)24-22(27)26-12-6-11-25(13-14-26)16-18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H,24,27)
InChIKeyJBKBLXULCSDJJU-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52538616
1-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 94492379
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 129423824
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 45356192
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46820742
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 51279436
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-methylpiperidine-1-carboxamide
CID 119034624
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 9051417
2-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46655605

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide (CID 87002643) is 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide is COc1ccc(C(C)NC(=O)N2CCCN(Cc3ccccc3)CC2)cc1F.
What is the InChIKey of 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JBKBLXULCSDJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-17(19-9-10-21(28-2)20(23)15-19)24-22(27)26-12-6-11-25(13-14-26)16-18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H,24,27).
What are the key properties of 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide?
4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 385.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87002643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).