N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide

C21H13BrN2O3 — CID 2044442

IUPACN-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1ccc(Br)cn1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C21H13BrN2O3/c22-16-8-9-19(23-12-16)24-20(25)15-6-3-5-13(10-15)17-11-14-4-1-2-7-18(14)27-21(17)26/h1-12H,(H,23,24,25)
InChIKeyIYFQVNJOXZWHAF-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.87
Rot. Bonds3

About N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide

N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide (PubChem CID 2044442) has the molecular formula C21H13BrN2O3 and a molecular weight of 421.25 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide
PubChem CID2044442
Molecular FormulaC21H13BrN2O3
Molecular Weight421.25 g/mol
Exact Mass420.01
IUPAC NameN-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1ccc(Br)cn1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C21H13BrN2O3/c22-16-8-9-19(23-12-16)24-20(25)15-6-3-5-13(10-15)17-11-14-4-1-2-7-18(14)27-21(17)26/h1-12H,(H,23,24,25)
InChIKeyIYFQVNJOXZWHAF-UHFFFAOYSA-N
XLogP4.87
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(5-iodo-6-methyl-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide
CID 17117022
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4519459
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-(2-fluoro-4-iodophenyl)-3-(2-oxochromen-3-yl)benzamide
CID 3617526
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3904320

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide (CID 2044442) is N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide is O=C(Nc1ccc(Br)cn1)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is IYFQVNJOXZWHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O3/c22-16-8-9-19(23-12-16)24-20(25)15-6-3-5-13(10-15)17-11-14-4-1-2-7-18(14)27-21(17)26/h1-12H,(H,23,24,25).
What are the key properties of N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide?
N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 421.25 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 2044442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).