3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one

C17H20FN3O2 — CID 131694185

IUPAC3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one
SMILESO=C(CCF)N1Cc2cccn2CC(OCc2ccccn2)C1
InChIInChI=1S/C17H20FN3O2/c18-7-6-17(22)21-10-15-5-3-9-20(15)11-16(12-21)23-13-14-4-1-2-8-19-14/h1-5,8-9,16H,6-7,10-13H2
InChIKeyHOAICGRCLLNQJU-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.17
Rot. Bonds5

About 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one

3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one (PubChem CID 131694185) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one
PubChem CID131694185
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one
SMILESO=C(CCF)N1Cc2cccn2CC(OCc2ccccn2)C1
InChIInChI=1S/C17H20FN3O2/c18-7-6-17(22)21-10-15-5-3-9-20(15)11-16(12-21)23-13-14-4-1-2-8-19-14/h1-5,8-9,16H,6-7,10-13H2
InChIKeyHOAICGRCLLNQJU-UHFFFAOYSA-N
XLogP2.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]butan-1-one
CID 71850064
1-Methyl-3-{2-oxo-2-[4-(pyridin-2-ylmethoxy)piperidin-1-YL]ethyl}imidazolidin-2-one
CID 121509142
4-Acetyl-6-[(3-fluorophenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 122540079
N-[[3-[4-fluoro-5-[(3E)-1-[2-(pyridin-2-ylmethoxy)ethylimino]hexa-3,5-dien-3-yl]cyclohepta-1,4,6-trien-1-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143007011
3-Fluoro-2-pyridin-2-yl-1,3-oxazolidin-4-one
CID 173644524
2-[2-[3-(Difluoromethoxy)pyrrolidin-1-yl]ethoxymethyl]pyridine
CID 176053904
(6R)-1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26135733
(6S)-1-cyclohexyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26135735
1-Cyclohexyl-4-(2,6-difluorobenzyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one
CID 45159680
1-Benzyl-4-(2,6-difluorobenzyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one
CID 45165207
6-[(4-Fluorophenyl)methoxy]-1-propan-2-yl-4-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 56918295
2-(4-fluorophenoxy)-1-[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 124791277

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one?
The IUPAC name of 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one (CID 131694185) is 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one.
What is the SMILES notation for 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one?
The canonical SMILES for 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one is O=C(CCF)N1Cc2cccn2CC(OCc2ccccn2)C1.
What is the InChIKey of 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one?
The InChIKey is HOAICGRCLLNQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-7-6-17(22)21-10-15-5-3-9-20(15)11-16(12-21)23-13-14-4-1-2-8-19-14/h1-5,8-9,16H,6-7,10-13H2.
What are the key properties of 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one?
3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one has a molecular weight of 317.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propan-1-one is sourced from PubChem (CID 131694185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).