CID 88993037

C18H17BClN3O2 — CID 88993037

IUPAC—
SMILES[B]c1cccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c1CC
InChIInChI=1S/C18H17BClN3O2/c1-4-12-13(6-5-7-14(12)19)16-22-17(25-23-16)11-8-15(20)18(21-9-11)24-10(2)3/h5-10H,4H2,1-3H3
InChIKeyQJVGGQFXKXCPCB-UHFFFAOYSA-N
MW353.62 g/mol
LogP3.60
Rot. Bonds5

About CID 88993037

CID 88993037 (PubChem CID 88993037) has the molecular formula C18H17BClN3O2 and a molecular weight of 353.62 g/mol.

Molecular Properties

Compound NameCID 88993037
PubChem CID88993037
Molecular FormulaC18H17BClN3O2
Molecular Weight353.62 g/mol
Exact Mass353.11
IUPAC Name—
SMILES[B]c1cccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c1CC
InChIInChI=1S/C18H17BClN3O2/c1-4-12-13(6-5-7-14(12)19)16-22-17(25-23-16)11-8-15(20)18(21-9-11)24-10(2)3/h5-10H,4H2,1-3H3
InChIKeyQJVGGQFXKXCPCB-UHFFFAOYSA-N
XLogP3.60
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.62
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate
CID 59318384
3-[8-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-cyclopenta[b]indol-4-yl]propanoic acid
CID 175328821
ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate
CID 67284102
5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-[4-methyl-1-[(5-methylidene-1,2-dihydropyrazol-3-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazole
CID 143065593
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
4-[5-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-fluoroindazol-1-yl]butanoic acid
CID 53247615
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-[4-methyl-1-[(1-methyltetrazol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazole
CID 11691239
ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate
CID 67289164
ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate
CID 67286325
1-[[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
CID 24960574

Frequently Asked Questions

What is the IUPAC name of CID 88993037?
The IUPAC name of CID 88993037 (CID 88993037) is not available.
What is the SMILES notation for CID 88993037?
The canonical SMILES for CID 88993037 is [B]c1cccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c1CC.
What is the InChIKey of CID 88993037?
The InChIKey is QJVGGQFXKXCPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BClN3O2/c1-4-12-13(6-5-7-14(12)19)16-22-17(25-23-16)11-8-15(20)18(21-9-11)24-10(2)3/h5-10H,4H2,1-3H3.
What are the key properties of CID 88993037?
CID 88993037 has a molecular weight of 353.62 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88993037 is sourced from PubChem (CID 88993037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).