9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

C21H22ClN3 — CID 3058326

IUPAC9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESC=CCN1CCN2c3ccc(Cl)cc3C(c3ccccc3)=NCC2C1
InChIInChI=1S/C21H22ClN3/c1-2-10-24-11-12-25-18(15-24)14-23-21(16-6-4-3-5-7-16)19-13-17(22)8-9-20(19)25/h2-9,13,18H,1,10-12,14-15H2
InChIKeyKDIOICLBMZNWGX-UHFFFAOYSA-N
MW351.88 g/mol
LogP3.87
Rot. Bonds3

About 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 3058326) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
PubChem CID3058326
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESC=CCN1CCN2c3ccc(Cl)cc3C(c3ccccc3)=NCC2C1
InChIInChI=1S/C21H22ClN3/c1-2-10-24-11-12-25-18(15-24)14-23-21(16-6-4-3-5-7-16)19-13-17(22)8-9-20(19)25/h2-9,13,18H,1,10-12,14-15H2
InChIKeyKDIOICLBMZNWGX-UHFFFAOYSA-N
XLogP3.87
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine
CID 173450185
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
4-chloro-N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]benzamide
CID 10718445
8-chloro-1-(methoxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12560614
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one
CID 19991646
4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine
CID 12612369
N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate
CID 173450263
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide
CID 24834913
1-(8-chloro-3-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
CID 21482267

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (CID 3058326) is 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is C=CCN1CCN2c3ccc(Cl)cc3C(c3ccccc3)=NCC2C1.
What is the InChIKey of 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is KDIOICLBMZNWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c1-2-10-24-11-12-25-18(15-24)14-23-21(16-6-4-3-5-7-16)19-13-17(22)8-9-20(19)25/h2-9,13,18H,1,10-12,14-15H2.
What are the key properties of 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 351.88 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 3058326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).