1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane

C14H19Cl2N3O — CID 166602989

IUPAC1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane
SMILESClc1cnc(N2CCCN(C3CCOC3)CC2)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3O/c15-11-8-13(16)14(17-9-11)19-4-1-3-18(5-6-19)12-2-7-20-10-12/h8-9,12H,1-7,10H2
InChIKeyJTRVDTIWYBKWED-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.69
Rot. Bonds2

About 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane

1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane (PubChem CID 166602989) has the molecular formula C14H19Cl2N3O and a molecular weight of 316.23 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane
PubChem CID166602989
Molecular FormulaC14H19Cl2N3O
Molecular Weight316.23 g/mol
Exact Mass315.09
IUPAC Name1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane
SMILESClc1cnc(N2CCCN(C3CCOC3)CC2)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3O/c15-11-8-13(16)14(17-9-11)19-4-1-3-18(5-6-19)12-2-7-20-10-12/h8-9,12H,1-7,10H2
InChIKeyJTRVDTIWYBKWED-UHFFFAOYSA-N
XLogP2.69
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587175
6-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166602960
1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 100672383
1-(3,5-dichloro-2-pyridinyl)azepan-4-ol
CID 128509432
1-(5-chloro-3-fluoro-2-pyridinyl)-4-cyclopentylpiperazine
CID 79728091
4-chloro-2-methyl-6-[4-(oxolan-3-yl)piperazin-1-yl]pyrimidine
CID 71846233
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
5-chloro-2-(4-cyclohexylpiperazin-1-yl)pyridin-3-amine
CID 71144951
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51160163
4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 133297534
(3S)-1-(3,5-dichloro-2-pyridinyl)piperidin-3-ol
CID 107225530
2-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172899893

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane?
The IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane (CID 166602989) is 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane is Clc1cnc(N2CCCN(C3CCOC3)CC2)c(Cl)c1.
What is the InChIKey of 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane?
The InChIKey is JTRVDTIWYBKWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O/c15-11-8-13(16)14(17-9-11)19-4-1-3-18(5-6-19)12-2-7-20-10-12/h8-9,12H,1-7,10H2.
What are the key properties of 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane?
1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane has a molecular weight of 316.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-pyridinyl)-4-(oxolan-3-yl)-1,4-diazepane is sourced from PubChem (CID 166602989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).