1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone

C10H16F3N3O2 — CID 159273251

IUPAC1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone
SMILESO=C([C@@H]1CN[C@@H](C(F)(F)F)O1)N1CCCNCC1
InChIInChI=1S/C10H16F3N3O2/c11-10(12,13)9-15-6-7(18-9)8(17)16-4-1-2-14-3-5-16/h7,9,14-15H,1-6H2/t7-,9+/m0/s1
InChIKeyKXZCNHJZXGXAML-IONNQARKSA-N
MW267.25 g/mol
LogP-0.31
Rot. Bonds1

About 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone

1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone (PubChem CID 159273251) has the molecular formula C10H16F3N3O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone
PubChem CID159273251
Molecular FormulaC10H16F3N3O2
Molecular Weight267.25 g/mol
Exact Mass267.12
IUPAC Name1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone
SMILESO=C([C@@H]1CN[C@@H](C(F)(F)F)O1)N1CCCNCC1
InChIInChI=1S/C10H16F3N3O2/c11-10(12,13)9-15-6-7(18-9)8(17)16-4-1-2-14-3-5-16/h7,9,14-15H,1-6H2/t7-,9+/m0/s1
InChIKeyKXZCNHJZXGXAML-IONNQARKSA-N
XLogP-0.31
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119417244
cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone
CID 61154711
3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride
CID 119417957
piperazin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119402656
[(1S,4R,7R)-2-azabicyclo[2.2.1]heptan-7-yl]-(1,4-diazepan-1-yl)methanone
CID 155497477
azetidin-1-yl-[(2R,6R)-6-methylmorpholin-2-yl]methanone
CID 141468109
1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 113421775
1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone
CID 107067220
2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79796528
[(2R,4S)-4-fluoropyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 130978967

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone (CID 159273251) is 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone is O=C([C@@H]1CN[C@@H](C(F)(F)F)O1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone?
The InChIKey is KXZCNHJZXGXAML-IONNQARKSA-N. The full InChI is InChI=1S/C10H16F3N3O2/c11-10(12,13)9-15-6-7(18-9)8(17)16-4-1-2-14-3-5-16/h7,9,14-15H,1-6H2/t7-,9+/m0/s1.
What are the key properties of 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone?
1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone has a molecular weight of 267.25 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[(2R,5S)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanone is sourced from PubChem (CID 159273251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).