(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

C15H19F2N3O — CID 79759271

IUPAC(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNc1ccc(F)c(C(=O)N2CCCN3CCCC3C2)c1F
InChIInChI=1S/C15H19F2N3O/c16-11-4-5-12(18)14(17)13(11)15(21)20-8-2-7-19-6-1-3-10(19)9-20/h4-5,10H,1-3,6-9,18H2
InChIKeyHAHSEJFZLXPIRE-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.86
Rot. Bonds1

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

(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (PubChem CID 79759271) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
PubChem CID79759271
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC Name(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNc1ccc(F)c(C(=O)N2CCCN3CCCC3C2)c1F
InChIInChI=1S/C15H19F2N3O/c16-11-4-5-12(18)14(17)13(11)15(21)20-8-2-7-19-6-1-3-10(19)9-20/h4-5,10H,1-3,6-9,18H2
InChIKeyHAHSEJFZLXPIRE-UHFFFAOYSA-N
XLogP1.86
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-2,6-difluorobenzoyl)piperidine-3-carboxamide
CID 79768262
(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63658829
(3-amino-2,6-difluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 79773812
(3-amino-2,5-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 107121033
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104917539
(3-amino-2,6-difluorophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79772761
(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 79772968
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-amino-2,4-difluorophenyl)methanone
CID 61109997
(3-amino-2,6-difluorophenyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 79758114
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 79767871

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (CID 79759271) is (3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is Nc1ccc(F)c(C(=O)N2CCCN3CCCC3C2)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The InChIKey is HAHSEJFZLXPIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c16-11-4-5-12(18)14(17)13(11)15(21)20-8-2-7-19-6-1-3-10(19)9-20/h4-5,10H,1-3,6-9,18H2.
What are the key properties of (3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone has a molecular weight of 295.33 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 79759271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).