3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine

C19H15BrClN5O — CID 156850826

IUPAC3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESClc1c(Br)cnc2c1CCCC2Nc1ccc2[nH]nc(-c3cnco3)c2c1
InChIInChI=1S/C19H15BrClN5O/c20-13-7-23-18-11(17(13)21)2-1-3-15(18)24-10-4-5-14-12(6-10)19(26-25-14)16-8-22-9-27-16/h4-9,15,24H,1-3H2,(H,25,26)
InChIKeyWGPIUKVEMVIXOR-UHFFFAOYSA-N
MW444.72 g/mol
LogP5.52
Rot. Bonds3

About 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine

3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 156850826) has the molecular formula C19H15BrClN5O and a molecular weight of 444.72 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID156850826
Molecular FormulaC19H15BrClN5O
Molecular Weight444.72 g/mol
Exact Mass443.01
IUPAC Name3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESClc1c(Br)cnc2c1CCCC2Nc1ccc2[nH]nc(-c3cnco3)c2c1
InChIInChI=1S/C19H15BrClN5O/c20-13-7-23-18-11(17(13)21)2-1-3-15(18)24-10-4-5-14-12(6-10)19(26-25-14)16-8-22-9-27-16/h4-9,15,24H,1-3H2,(H,25,26)
InChIKeyWGPIUKVEMVIXOR-UHFFFAOYSA-N
XLogP5.52
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.72
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 156850826) is 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine is Clc1c(Br)cnc2c1CCCC2Nc1ccc2[nH]nc(-c3cnco3)c2c1.
What is the InChIKey of 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is WGPIUKVEMVIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O/c20-13-7-23-18-11(17(13)21)2-1-3-15(18)24-10-4-5-14-12(6-10)19(26-25-14)16-8-22-9-27-16/h4-9,15,24H,1-3H2,(H,25,26).
What are the key properties of 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine?
3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 444.72 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 156850826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).