2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C22H29N5O2 — CID 134028014

IUPAC2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H29N5O2/c28-21(18-27-22(29)26-13-6-2-5-11-20(26)23-27)25-16-14-24(15-17-25)12-7-10-19-8-3-1-4-9-19/h1,3-4,7-10H,2,5-6,11-18H2/b10-7+
InChIKeyZHSWINCRERONFH-JXMROGBWSA-N
MW395.51 g/mol
LogP1.63
Rot. Bonds5

About 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 134028014) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID134028014
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H29N5O2/c28-21(18-27-22(29)26-13-6-2-5-11-20(26)23-27)25-16-14-24(15-17-25)12-7-10-19-8-3-1-4-9-19/h1,3-4,7-10H,2,5-6,11-18H2/b10-7+
InChIKeyZHSWINCRERONFH-JXMROGBWSA-N
XLogP1.63
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

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Related Compounds

2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55752160
2-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55583567
4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 55328916
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109030031
N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide
CID 56510071
2-(4-hydroxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 78804110
1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
CID 138387837
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-1,3-thiazolidin-2-one
CID 18104717
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 134028014) is 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is ZHSWINCRERONFH-JXMROGBWSA-N. The full InChI is InChI=1S/C22H29N5O2/c28-21(18-27-22(29)26-13-6-2-5-11-20(26)23-27)25-16-14-24(15-17-25)12-7-10-19-8-3-1-4-9-19/h1,3-4,7-10H,2,5-6,11-18H2/b10-7+.
What are the key properties of 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 395.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 134028014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).