3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C20H24N4O — CID 122145878

IUPAC3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H24N4O/c25-20-19(9-8-16-5-1-2-7-18(16)22-20)24-13-11-23(12-14-24)15-17-6-3-4-10-21-17/h1-7,10,19H,8-9,11-15H2,(H,22,25)
InChIKeyDEDSAAOSOWVKIQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.15
Rot. Bonds3

About 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 122145878) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID122145878
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H24N4O/c25-20-19(9-8-16-5-1-2-7-18(16)22-20)24-13-11-23(12-14-24)15-17-6-3-4-10-21-17/h1-7,10,19H,8-9,11-15H2,(H,22,25)
InChIKeyDEDSAAOSOWVKIQ-UHFFFAOYSA-N
XLogP2.15
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 122145878) is 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is DEDSAAOSOWVKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c25-20-19(9-8-16-5-1-2-7-18(16)22-20)24-13-11-23(12-14-24)15-17-6-3-4-10-21-17/h1-7,10,19H,8-9,11-15H2,(H,22,25).
What are the key properties of 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 336.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 122145878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).