1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone

C14H20FN5O — CID 105388318

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
SMILESNNc1nccc(C(=O)N2CCCN3CCCC3C2)c1F
InChIInChI=1S/C14H20FN5O/c15-12-11(4-5-17-13(12)18-16)14(21)20-8-2-7-19-6-1-3-10(19)9-20/h4-5,10H,1-3,6-9,16H2,(H,17,18)
InChIKeyJYQQVCQENURQPF-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.82
Rot. Bonds2

About 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone (PubChem CID 105388318) has the molecular formula C14H20FN5O and a molecular weight of 293.35 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
PubChem CID105388318
Molecular FormulaC14H20FN5O
Molecular Weight293.35 g/mol
Exact Mass293.17
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
SMILESNNc1nccc(C(=O)N2CCCN3CCCC3C2)c1F
InChIInChI=1S/C14H20FN5O/c15-12-11(4-5-17-13(12)18-16)14(21)20-8-2-7-19-6-1-3-10(19)9-20/h4-5,10H,1-3,6-9,16H2,(H,17,18)
InChIKeyJYQQVCQENURQPF-UHFFFAOYSA-N
XLogP0.82
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
CID 105388482
(3-fluoro-2-hydrazinyl-4-pyridinyl)-(3-propoxypiperidin-1-yl)methanone
CID 105388188
(3-fluoro-2-hydrazinyl-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 105388111
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-fluoro-2-hydrazinylpyridine-4-carboxamide
CID 105388522
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-hydrazinyl-4-pyridinyl)methanone
CID 63155013
(3-fluoro-2-hydrazinyl-4-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 105387751
(4,4-dimethylpiperidin-1-yl)-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
CID 105388301
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
CID 105388424
(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
1,3-dihydroisoindol-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone
CID 105388109
[3-(dimethylamino)piperidin-1-yl]-[3-fluoro-2-(methylamino)-4-pyridinyl]methanone
CID 105386748
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(methylamino)-3-pyridinyl]methanone
CID 79945624

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone (CID 105388318) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone is NNc1nccc(C(=O)N2CCCN3CCCC3C2)c1F.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone?
The InChIKey is JYQQVCQENURQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN5O/c15-12-11(4-5-17-13(12)18-16)14(21)20-8-2-7-19-6-1-3-10(19)9-20/h4-5,10H,1-3,6-9,16H2,(H,17,18).
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone has a molecular weight of 293.35 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-fluoro-2-hydrazinyl-4-pyridinyl)methanone is sourced from PubChem (CID 105388318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).