1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid

C15H16N2O3 — CID 106766993

IUPAC1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCOCC2)c2ccccc12
InChIInChI=1S/C15H16N2O3/c18-15(19)13-10-16-14(12-5-2-1-4-11(12)13)17-6-3-8-20-9-7-17/h1-2,4-5,10H,3,6-9H2,(H,18,19)
InChIKeyDCGKRWHNOLCMMK-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.16
Rot. Bonds2

About 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid

1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid (PubChem CID 106766993) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
PubChem CID106766993
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCOCC2)c2ccccc12
InChIInChI=1S/C15H16N2O3/c18-15(19)13-10-16-14(12-5-2-1-4-11(12)13)17-6-3-8-20-9-7-17/h1-2,4-5,10H,3,6-9H2,(H,18,19)
InChIKeyDCGKRWHNOLCMMK-UHFFFAOYSA-N
XLogP2.16
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

morpholin-4-yl-(1-morpholin-4-ylisoquinolin-4-yl)methanone
CID 46360302
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106766526
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
N-(2-methylphenyl)-1-morpholin-4-ylisoquinoline-4-carboxamide
CID 46360327
1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106767184
1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
CID 106766485
morpholin-4-yl-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 15992231
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid
CID 106767710
N-(4-ethoxyphenyl)-1-morpholin-4-ylisoquinoline-4-carboxamide
CID 46360297
5-nitro-2-(1,4-oxazepan-4-yl)pyridine-3-carboxylic acid
CID 114046762
(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid (CID 106766993) is 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid is O=C(O)c1cnc(N2CCCOCC2)c2ccccc12.
What is the InChIKey of 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid?
The InChIKey is DCGKRWHNOLCMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-15(19)13-10-16-14(12-5-2-1-4-11(12)13)17-6-3-8-20-9-7-17/h1-2,4-5,10H,3,6-9H2,(H,18,19).
What are the key properties of 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid?
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).