8-(1,4-diazepan-1-yl)-5-nitroisoquinoline

C14H16N4O2 — CID 103136657

IUPAC8-(1,4-diazepan-1-yl)-5-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCCNCC2)c2cnccc12
InChIInChI=1S/C14H16N4O2/c19-18(20)14-3-2-13(12-10-16-6-4-11(12)14)17-8-1-5-15-7-9-17/h2-4,6,10,15H,1,5,7-9H2
InChIKeyNKQQHAZDVXANEP-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.94
Rot. Bonds2

About 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline

8-(1,4-diazepan-1-yl)-5-nitroisoquinoline (PubChem CID 103136657) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline.

Molecular Properties

Compound Name8-(1,4-diazepan-1-yl)-5-nitroisoquinoline
PubChem CID103136657
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name8-(1,4-diazepan-1-yl)-5-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCCNCC2)c2cnccc12
InChIInChI=1S/C14H16N4O2/c19-18(20)14-3-2-13(12-10-16-6-4-11(12)14)17-8-1-5-15-7-9-17/h2-4,6,10,15H,1,5,7-9H2
InChIKeyNKQQHAZDVXANEP-UHFFFAOYSA-N
XLogP1.94
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-nitroisoquinolin-8-yl)pyrrolidin-3-ol
CID 103142543
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
CID 103140345
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
8-imidazol-1-yl-5-nitroisoquinoline
CID 103143009
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
4-(1,4-diazepan-1-yl)pyridin-3-amine
CID 89066011
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966
1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
CID 79021358
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453

Frequently Asked Questions

What is the IUPAC name of 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline?
The IUPAC name of 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline (CID 103136657) is 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline.
What is the SMILES notation for 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline?
The canonical SMILES for 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline is O=[N+]([O-])c1ccc(N2CCCNCC2)c2cnccc12.
What is the InChIKey of 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline?
The InChIKey is NKQQHAZDVXANEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-18(20)14-3-2-13(12-10-16-6-4-11(12)14)17-8-1-5-15-7-9-17/h2-4,6,10,15H,1,5,7-9H2.
What are the key properties of 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline?
8-(1,4-diazepan-1-yl)-5-nitroisoquinoline has a molecular weight of 272.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-diazepan-1-yl)-5-nitroisoquinoline is sourced from PubChem (CID 103136657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).