N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide

C20H28FN3O3 — CID 137334203

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)C2CCOC2)CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O3/c21-18-4-2-16(3-5-18)6-8-22-19(25)14-23-9-1-10-24(12-11-23)20(26)17-7-13-27-15-17/h2-5,17H,1,6-15H2,(H,22,25)
InChIKeyMOZJELIFOKUBQK-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.06
Rot. Bonds6

About N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide

N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 137334203) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID137334203
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)C2CCOC2)CC1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O3/c21-18-4-2-16(3-5-18)6-8-22-19(25)14-23-9-1-10-24(12-11-23)20(26)17-7-13-27-15-17/h2-5,17H,1,6-15H2,(H,22,25)
InChIKeyMOZJELIFOKUBQK-UHFFFAOYSA-N
XLogP1.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 644372
2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 137338425
2-(4-cyclopentyl-1,4-diazepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 136527123
N-[2-(4-fluorophenyl)ethyl]-1-(oxane-4-carbonyl)piperidine-4-carboxamide
CID 113004684
1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8531156
1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55837389
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 42541171
N,N-diethyl-4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 37192477
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95587836
N-(1,5-dimethylpyrazol-4-yl)-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 137342205
2-[4-(oxolane-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 86850684
N,N-dimethyl-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 131905064

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 137334203) is N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=O)C2CCOC2)CC1)NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is MOZJELIFOKUBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c21-18-4-2-16(3-5-18)6-8-22-19(25)14-23-9-1-10-24(12-11-23)20(26)17-7-13-27-15-17/h2-5,17H,1,6-15H2,(H,22,25).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 377.46 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 137334203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).