CID 159628919

C18H18BClN4 — CID 159628919

IUPAC—
SMILES[B]N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C18H18BClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-16(14)24(19)17-7-6-13(20)12-15(17)21-18/h2-7,12H,8-11H2,1H3
InChIKeyXTKVAFFDSDXMMG-UHFFFAOYSA-N
MW336.64 g/mol
LogP3.20
Rot. Bonds

About CID 159628919

CID 159628919 (PubChem CID 159628919) has the molecular formula C18H18BClN4 and a molecular weight of 336.64 g/mol.

Molecular Properties

Compound NameCID 159628919
PubChem CID159628919
Molecular FormulaC18H18BClN4
Molecular Weight336.64 g/mol
Exact Mass336.13
IUPAC Name—
SMILES[B]N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C18H18BClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-16(14)24(19)17-7-6-13(20)12-15(17)21-18/h2-7,12H,8-11H2,1H3
InChIKeyXTKVAFFDSDXMMG-UHFFFAOYSA-N
XLogP3.20
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.64
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 57326791
1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione
CID 57326790
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
3,6-dichloro-11-methylbenzo[b][1,4]benzodiazepine
CID 58875656
8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzothiazepine
CID 10360174
7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine
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7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135570620
7-chloro-2-ethyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
CID 135759106
2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine
CID 18315391
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
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5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 159628919?
The IUPAC name of CID 159628919 (CID 159628919) is not available.
What is the SMILES notation for CID 159628919?
The canonical SMILES for CID 159628919 is [B]N1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21.
What is the InChIKey of CID 159628919?
The InChIKey is XTKVAFFDSDXMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-16(14)24(19)17-7-6-13(20)12-15(17)21-18/h2-7,12H,8-11H2,1H3.
What are the key properties of CID 159628919?
CID 159628919 has a molecular weight of 336.64 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159628919 is sourced from PubChem (CID 159628919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).