3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

C21H23ClN4O3 — CID 45228410

IUPAC3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
SMILESO=C1NCCN(Cc2cccnc2)C1CC(=O)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C21H23ClN4O3/c22-17-3-4-19-16(10-17)14-26(8-9-29-19)20(27)11-18-21(28)24-6-7-25(18)13-15-2-1-5-23-12-15/h1-5,10,12,18H,6-9,11,13-14H2,(H,24,28)
InChIKeySBEULUFPQAXBSC-UHFFFAOYSA-N
MW414.89 g/mol
LogP1.85
Rot. Bonds4

About 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one (PubChem CID 45228410) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
PubChem CID45228410
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
SMILESO=C1NCCN(Cc2cccnc2)C1CC(=O)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C21H23ClN4O3/c22-17-3-4-19-16(10-17)14-26(8-9-29-19)20(27)11-18-21(28)24-6-7-25(18)13-15-2-1-5-23-12-15/h1-5,10,12,18H,6-9,11,13-14H2,(H,24,28)
InChIKeySBEULUFPQAXBSC-UHFFFAOYSA-N
XLogP1.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one
CID 45240536
3-[2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45167725
2-[(2S)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 42521563
2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 172815998
2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 45206372
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45238418
(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 42198448
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483122
2-[(2S)-3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 25275532
2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 45192808
(3R)-4-benzyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 26333955

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
The IUPAC name of 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one (CID 45228410) is 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one.
What is the SMILES notation for 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
The canonical SMILES for 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one is O=C1NCCN(Cc2cccnc2)C1CC(=O)N1CCOc2ccc(Cl)cc2C1.
What is the InChIKey of 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
The InChIKey is SBEULUFPQAXBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c22-17-3-4-19-16(10-17)14-26(8-9-29-19)20(27)11-18-21(28)24-6-7-25(18)13-15-2-1-5-23-12-15/h1-5,10,12,18H,6-9,11,13-14H2,(H,24,28).
What are the key properties of 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one has a molecular weight of 414.89 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one is sourced from PubChem (CID 45228410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).