1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone

C16H21FN2O — CID 63151021

IUPAC1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H21FN2O/c1-12(20)16-14(17)6-2-7-15(16)19-10-4-9-18-8-3-5-13(18)11-19/h2,6-7,13H,3-5,8-11H2,1H3
InChIKeyMQWLBDAKINVSNO-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.70
Rot. Bonds2

About 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone

1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone (PubChem CID 63151021) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone
PubChem CID63151021
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H21FN2O/c1-12(20)16-14(17)6-2-7-15(16)19-10-4-9-18-8-3-5-13(18)11-19/h2,6-7,13H,3-5,8-11H2,1H3
InChIKeyMQWLBDAKINVSNO-UHFFFAOYSA-N
XLogP2.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-6-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]ethanone
CID 133275817
(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide
CID 94434168
1-[2-fluoro-6-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]phenyl]ethanone
CID 97340593
1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 62974493
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluorophenyl]ethanone
CID 63150976
1-[2-fluoro-6-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 112692568
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine
CID 79515492
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79938702
N-[(3R)-1-(2-acetyl-3-fluorophenyl)piperidin-3-yl]butanamide
CID 96567414
1-[2-fluoro-6-(4-propylazepan-1-yl)phenyl]ethanone
CID 62076817
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]-N-methylethanamine
CID 63150495
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79515634

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone?
The IUPAC name of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone (CID 63151021) is 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone is CC(=O)c1c(F)cccc1N1CCCN2CCCC2C1.
What is the InChIKey of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone?
The InChIKey is MQWLBDAKINVSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-12(20)16-14(17)6-2-7-15(16)19-10-4-9-18-8-3-5-13(18)11-19/h2,6-7,13H,3-5,8-11H2,1H3.
What are the key properties of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone?
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone has a molecular weight of 276.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone is sourced from PubChem (CID 63151021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).