6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide

C21H19BrN2O2 — CID 551547

IUPAC6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C21H19BrN2O2/c22-15-8-9-19-17(11-15)18(21(25)23-13-16-7-4-10-26-16)12-20(24-19)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,23,25)
InChIKeyYKPOBBDQAXVEDM-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.57
Rot. Bonds4

About 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide

6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide (PubChem CID 551547) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide
PubChem CID551547
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cc(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C21H19BrN2O2/c22-15-8-9-19-17(11-15)18(21(25)23-13-16-7-4-10-26-16)12-20(24-19)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,23,25)
InChIKeyYKPOBBDQAXVEDM-UHFFFAOYSA-N
XLogP4.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide (CID 551547) is 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide is O=C(NCC1CCCO1)c1cc(-c2ccccc2)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide?
The InChIKey is YKPOBBDQAXVEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c22-15-8-9-19-17(11-15)18(21(25)23-13-16-7-4-10-26-16)12-20(24-19)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,23,25).
What are the key properties of 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide?
6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide has a molecular weight of 411.30 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(oxolan-2-ylmethyl)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 551547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).