2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one

C17H20ClN3O2 — CID 56919169

IUPAC2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCCn2cncc2C1
InChIInChI=1S/C17H20ClN3O2/c1-12-8-14(18)4-5-16(12)23-13(2)17(22)20-6-3-7-21-11-19-9-15(21)10-20/h4-5,8-9,11,13H,3,6-7,10H2,1-2H3
InChIKeyVZSAJYSHGUPZSL-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.04
Rot. Bonds3

About 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one

2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one (PubChem CID 56919169) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one
PubChem CID56919169
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCCn2cncc2C1
InChIInChI=1S/C17H20ClN3O2/c1-12-8-14(18)4-5-16(12)23-13(2)17(22)20-6-3-7-21-11-19-9-15(21)10-20/h4-5,8-9,11,13H,3,6-7,10H2,1-2H3
InChIKeyVZSAJYSHGUPZSL-UHFFFAOYSA-N
XLogP3.04
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one with MolForge

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Related Compounds

(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
(2S)-2-(4-chloro-2-methylphenoxy)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 7346685
2-(4-chloro-2-methylphenoxy)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 2970851
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one (CID 56919169) is 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one is Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCn2cncc2C1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one?
The InChIKey is VZSAJYSHGUPZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12-8-14(18)4-5-16(12)23-13(2)17(22)20-6-3-7-21-11-19-9-15(21)10-20/h4-5,8-9,11,13H,3,6-7,10H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one?
2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one has a molecular weight of 333.82 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)propan-1-one is sourced from PubChem (CID 56919169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).