N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide

C21H16BrN3O4 — CID 46409815

IUPACN-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(=O)Nc2cc3c(cc2Br)OCCO3)c1)c1cccnc1
InChIInChI=1S/C21H16BrN3O4/c22-16-10-18-19(29-8-7-28-18)11-17(16)25-20(26)13-3-1-5-15(9-13)24-21(27)14-4-2-6-23-12-14/h1-6,9-12H,7-8H2,(H,24,27)(H,25,26)
InChIKeyFMEBTHBTLXXGLV-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.12
Rot. Bonds4

About N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide

N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 46409815) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide
PubChem CID46409815
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC NameN-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(=O)Nc2cc3c(cc2Br)OCCO3)c1)c1cccnc1
InChIInChI=1S/C21H16BrN3O4/c22-16-10-18-19(29-8-7-28-18)11-17(16)25-20(26)13-3-1-5-15(9-13)24-21(27)14-4-2-6-23-12-14/h1-6,9-12H,7-8H2,(H,24,27)(H,25,26)
InChIKeyFMEBTHBTLXXGLV-UHFFFAOYSA-N
XLogP4.12
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]pyridine-3-carboxamide
CID 78863694
N-[3-(1H-indazol-7-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 46411479
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoropyridine-4-carboxamide
CID 61292718
5-bromo-N-[3-[(pyridine-3-carbonylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 55787295
N-[3-(cyclopropanecarbonyl)phenyl]pyridine-3-carboxamide
CID 82122759
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazine-2-carboxamide
CID 26902972
N-(6-amino-1,3-benzodioxol-5-yl)pyridine-3-carboxamide;dihydrochloride
CID 75415042
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
N-(3-pyridin-3-ylphenyl)pyridine-3-carboxamide
CID 110461666
N-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 55631172
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyridine-3-carboxamide
CID 110778271

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide (CID 46409815) is N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(C(=O)Nc2cc3c(cc2Br)OCCO3)c1)c1cccnc1.
What is the InChIKey of N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is FMEBTHBTLXXGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c22-16-10-18-19(29-8-7-28-18)11-17(16)25-20(26)13-3-1-5-15(9-13)24-21(27)14-4-2-6-23-12-14/h1-6,9-12H,7-8H2,(H,24,27)(H,25,26).
What are the key properties of N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide?
N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 454.28 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 46409815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).