7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one

C15H16F2N2O2 — CID 171144512

IUPAC7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
SMILESO=C1CCCC2CN(C(=O)c3ccc(F)c(F)c3)CC2N1
InChIInChI=1S/C15H16F2N2O2/c16-11-5-4-9(6-12(11)17)15(21)19-7-10-2-1-3-14(20)18-13(10)8-19/h4-6,10,13H,1-3,7-8H2,(H,18,20)
InChIKeyBSGHMAZBIIPHAY-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.71
Rot. Bonds1

About 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one

7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one (PubChem CID 171144512) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one.

Molecular Properties

Compound Name7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
PubChem CID171144512
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
SMILESO=C1CCCC2CN(C(=O)c3ccc(F)c(F)c3)CC2N1
InChIInChI=1S/C15H16F2N2O2/c16-11-5-4-9(6-12(11)17)15(21)19-7-10-2-1-3-14(20)18-13(10)8-19/h4-6,10,13H,1-3,7-8H2,(H,18,20)
InChIKeyBSGHMAZBIIPHAY-UHFFFAOYSA-N
XLogP1.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 102679787
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580
(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91910266
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
1-(3,4-difluorobenzoyl)-N-(4-fluorophenyl)azetidine-3-carboxamide
CID 90513686
7-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carbonyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
CID 167871508
7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
CID 166281779
1-(3,4-difluorobenzoyl)-N,N-di(propan-2-yl)azetidine-3-carboxamide
CID 90513447
(3-amino-4-methylpyrrolidin-1-yl)-(3,4-difluorophenyl)methanone
CID 103576062
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
The IUPAC name of 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one (CID 171144512) is 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one.
What is the SMILES notation for 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
The canonical SMILES for 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one is O=C1CCCC2CN(C(=O)c3ccc(F)c(F)c3)CC2N1.
What is the InChIKey of 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
The InChIKey is BSGHMAZBIIPHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c16-11-5-4-9(6-12(11)17)15(21)19-7-10-2-1-3-14(20)18-13(10)8-19/h4-6,10,13H,1-3,7-8H2,(H,18,20).
What are the key properties of 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one?
7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one has a molecular weight of 294.30 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorobenzoyl)-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one is sourced from PubChem (CID 171144512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).