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

C14H18ClN3O — CID 81226844

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
SMILESO=C(c1cnccc1Cl)N1CCCN2CCCC2C1
InChIInChI=1S/C14H18ClN3O/c15-13-4-5-16-9-12(13)14(19)18-8-2-7-17-6-1-3-11(17)10-18/h4-5,9,11H,1-3,6-8,10H2
InChIKeyJFSPLIFPUCEVJF-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.05
Rot. Bonds1

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

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone (PubChem CID 81226844) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
PubChem CID81226844
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
SMILESO=C(c1cnccc1Cl)N1CCCN2CCCC2C1
InChIInChI=1S/C14H18ClN3O/c15-13-4-5-16-9-12(13)14(19)18-8-2-7-17-6-1-3-11(17)10-18/h4-5,9,11H,1-3,6-8,10H2
InChIKeyJFSPLIFPUCEVJF-UHFFFAOYSA-N
XLogP2.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-3-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 81233181
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114918468
(4-chloro-3-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103873753
[4-(methylamino)-3-pyridinyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 81241615
N-[1-(4-chloropyridine-3-carbonyl)piperidin-3-yl]methanesulfonamide
CID 81227485
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
(4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 81226397
(4-chloro-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 81226182
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114917996
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 63154830
[(3R)-3-aminopiperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 102978397

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-(4-chloro-3-pyridinyl)methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone (CID 81226844) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-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-(4-chloro-3-pyridinyl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone is O=C(c1cnccc1Cl)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone?
The InChIKey is JFSPLIFPUCEVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-13-4-5-16-9-12(13)14(19)18-8-2-7-17-6-1-3-11(17)10-18/h4-5,9,11H,1-3,6-8,10H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone has a molecular weight of 279.77 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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-(4-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 81226844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).