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

C16H21FN2O — CID 63150976

IUPAC1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H21FN2O/c1-12(20)15-10-13(17)5-6-16(15)19-9-3-8-18-7-2-4-14(18)11-19/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyCLOXHNKDOILGCM-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)-5-fluorophenyl]ethanone

1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluorophenyl]ethanone (PubChem CID 63150976) 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)-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluorophenyl]ethanone
PubChem CID63150976
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)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H21FN2O/c1-12(20)15-10-13(17)5-6-16(15)19-9-3-8-18-7-2-4-14(18)11-19/h5-6,10,14H,2-4,7-9,11H2,1H3
InChIKeyCLOXHNKDOILGCM-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

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5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
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1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79938702
1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
CID 114237162
1-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]ethanone
CID 61226990
1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone
CID 81200280
1-[5-fluoro-2-(3-phenylpyrrolidin-1-yl)phenyl]ethanone
CID 62132108
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone
CID 63151021
2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926321
1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-pyrrolidin-1-ylpiperidine
CID 133283522
1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanone
CID 43216546

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)-5-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)-5-fluorophenyl]ethanone (CID 63150976) is 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-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)-5-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)-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1N1CCCN2CCCC2C1.
What is the InChIKey of 1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluorophenyl]ethanone?
The InChIKey is CLOXHNKDOILGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-12(20)15-10-13(17)5-6-16(15)19-9-3-8-18-7-2-4-14(18)11-19/h5-6,10,14H,2-4,7-9,11H2,1H3.
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)-5-fluorophenyl]ethanone?
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-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)-5-fluorophenyl]ethanone is sourced from PubChem (CID 63150976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).