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

C17H22F2N2O2 — CID 95333960

IUPAC1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)F)c1)N1CCCN2CCC[C@@H]2C1
InChIInChI=1S/C17H22F2N2O2/c18-17(19)23-15-6-1-4-13(10-15)11-16(22)21-9-3-8-20-7-2-5-14(20)12-21/h1,4,6,10,14,17H,2-3,5,7-9,11-12H2/t14-/m1/s1
InChIKeyYAUSXZIWZHJGKO-CQSZACIVSA-N
MW324.37 g/mol
LogP2.53
Rot. Bonds4

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

1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone (PubChem CID 95333960) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone
PubChem CID95333960
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)F)c1)N1CCCN2CCC[C@@H]2C1
InChIInChI=1S/C17H22F2N2O2/c18-17(19)23-15-6-1-4-13(10-15)11-16(22)21-9-3-8-20-7-2-5-14(20)12-21/h1,4,6,10,14,17H,2-3,5,7-9,11-12H2/t14-/m1/s1
InChIKeyYAUSXZIWZHJGKO-CQSZACIVSA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 18456279
2-[4-(difluoromethoxy)phenyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43393280
3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]benzoic acid
CID 167806415
(3S)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 119173861
5-(azetidin-1-yl)-2-[1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]pyridazin-3-one
CID 128970455
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 66904735
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 56881656
5-amino-3-[(3S)-1-[2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098716
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[3-(difluoromethoxy)phenyl]acetamide
CID 56783035
9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
CID 146074087

Frequently Asked Questions

What is the IUPAC name of 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone (CID 95333960) is 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone is O=C(Cc1cccc(OC(F)F)c1)N1CCCN2CCC[C@@H]2C1.
What is the InChIKey of 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone?
The InChIKey is YAUSXZIWZHJGKO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c18-17(19)23-15-6-1-4-13(10-15)11-16(22)21-9-3-8-20-7-2-5-14(20)12-21/h1,4,6,10,14,17H,2-3,5,7-9,11-12H2/t14-/m1/s1.
What are the key properties of 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone?
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone has a molecular weight of 324.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 95333960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).