7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide

C19H22N4O2 — CID 91919482

IUPAC7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide
SMILESO=C1CCCCC(Cc2cccnc2)(C(=O)NCc2cccnc2)N1
InChIInChI=1S/C19H22N4O2/c24-17-7-1-2-8-19(23-17,11-15-5-3-9-20-12-15)18(25)22-14-16-6-4-10-21-13-16/h3-6,9-10,12-13H,1-2,7-8,11,14H2,(H,22,25)(H,23,24)
InChIKeyYJBSDYRPDLLRDV-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.76
Rot. Bonds5

About 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide

7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide (PubChem CID 91919482) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide.

Molecular Properties

Compound Name7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide
PubChem CID91919482
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide
SMILESO=C1CCCCC(Cc2cccnc2)(C(=O)NCc2cccnc2)N1
InChIInChI=1S/C19H22N4O2/c24-17-7-1-2-8-19(23-17,11-15-5-3-9-20-12-15)18(25)22-14-16-6-4-10-21-13-16/h3-6,9-10,12-13H,1-2,7-8,11,14H2,(H,22,25)(H,23,24)
InChIKeyYJBSDYRPDLLRDV-UHFFFAOYSA-N
XLogP1.76
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
CID 99727875
(2S)-7-oxo-2-(pyridin-3-ylmethyl)azepane-2-carboxylic acid
CID 99727874
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
CID 51155660
1-N-propyl-1-N'-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108970227
1-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80591201
(1R,4R)-4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6543993
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
1-(aminomethyl)-4-methyl-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 115441427
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
1-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 113198842

Frequently Asked Questions

What is the IUPAC name of 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide?
The IUPAC name of 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide (CID 91919482) is 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide.
What is the SMILES notation for 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide?
The canonical SMILES for 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide is O=C1CCCCC(Cc2cccnc2)(C(=O)NCc2cccnc2)N1.
What is the InChIKey of 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide?
The InChIKey is YJBSDYRPDLLRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-17-7-1-2-8-19(23-17,11-15-5-3-9-20-12-15)18(25)22-14-16-6-4-10-21-13-16/h3-6,9-10,12-13H,1-2,7-8,11,14H2,(H,22,25)(H,23,24).
What are the key properties of 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide?
7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-N,2-bis(pyridin-3-ylmethyl)azepane-2-carboxamide is sourced from PubChem (CID 91919482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).