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

C14H17Cl2N3O — CID 114918468

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
SMILESO=C(c1cc(Cl)ncc1Cl)N1CCCN2CCCC2C1
InChIInChI=1S/C14H17Cl2N3O/c15-12-8-17-13(16)7-11(12)14(20)19-6-2-5-18-4-1-3-10(18)9-19/h7-8,10H,1-6,9H2
InChIKeyZHWHFGLISMUJOZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.70
Rot. Bonds1

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

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone (PubChem CID 114918468) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
PubChem CID114918468
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
SMILESO=C(c1cc(Cl)ncc1Cl)N1CCCN2CCCC2C1
InChIInChI=1S/C14H17Cl2N3O/c15-12-8-17-13(16)7-11(12)14(20)19-6-2-5-18-4-1-3-10(18)9-19/h7-8,10H,1-6,9H2
InChIKeyZHWHFGLISMUJOZ-UHFFFAOYSA-N
XLogP2.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114917996
(2,5-dichloro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 114917004
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
(2,5-dichloro-4-pyridinyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 114918674
[5-chloro-2-(methylamino)-4-pyridinyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 114923470
2-(2,5-dichloropyridine-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 114918779
(2,5-dichloro-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668644
(2,5-dichloro-4-pyridinyl)-(4-fluoropiperidin-1-yl)methanone
CID 172648288
(2,5-dichloro-4-pyridinyl)-(2-methylpyrrolidin-1-yl)methanone
CID 114917342
(2,5-dichloro-4-pyridinyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172648286
(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 118789483

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-(2,5-dichloro-4-pyridinyl)methanone?
The IUPAC name of 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) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-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-(2,5-dichloro-4-pyridinyl)methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone is O=C(c1cc(Cl)ncc1Cl)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone?
The InChIKey is ZHWHFGLISMUJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c15-12-8-17-13(16)7-11(12)14(20)19-6-2-5-18-4-1-3-10(18)9-19/h7-8,10H,1-6,9H2.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone has a molecular weight of 314.22 g/mol, XLogP of 2.70, 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-(2,5-dichloro-4-pyridinyl)methanone is sourced from PubChem (CID 114918468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).