3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid

C23H16N4O2 — CID 141344694

IUPAC3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3C=CC=CC=C3)cc2c1
InChIInChI=1S/C23H16N4O2/c28-23(29)16-6-7-19-17(12-16)13-21(27-9-3-1-2-4-10-27)22(25-19)15-5-8-20-18(11-15)14-24-26-20/h1-14H,(H,24,26)(H,28,29)
InChIKeyYULOFBVIWJKFIE-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.88
Rot. Bonds3

About 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid

3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid (PubChem CID 141344694) has the molecular formula C23H16N4O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid
PubChem CID141344694
Molecular FormulaC23H16N4O2
Molecular Weight380.41 g/mol
Exact Mass380.13
IUPAC Name3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3C=CC=CC=C3)cc2c1
InChIInChI=1S/C23H16N4O2/c28-23(29)16-6-7-19-17(12-16)13-21(27-9-3-1-2-4-10-27)22(25-19)15-5-8-20-18(11-15)14-24-26-20/h1-14H,(H,24,26)(H,28,29)
InChIKeyYULOFBVIWJKFIE-UHFFFAOYSA-N
XLogP4.88
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid?
The IUPAC name of 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid (CID 141344694) is 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid.
What is the SMILES notation for 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid?
The canonical SMILES for 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4[nH]ncc4c3)c(N3C=CC=CC=C3)cc2c1.
What is the InChIKey of 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid?
The InChIKey is YULOFBVIWJKFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2/c28-23(29)16-6-7-19-17(12-16)13-21(27-9-3-1-2-4-10-27)22(25-19)15-5-8-20-18(11-15)14-24-26-20/h1-14H,(H,24,26)(H,28,29).
What are the key properties of 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid?
3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid has a molecular weight of 380.41 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepin-1-yl)-2-(1H-indazol-5-yl)quinoline-6-carboxylic acid is sourced from PubChem (CID 141344694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).