7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline

C15H21BFNO2 — CID 177232012

IUPAC7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline
SMILESCC1Cc2c(ccc3c2COB3O)CN1CC(C)(C)F
InChIInChI=1S/C15H21BFNO2/c1-10-6-12-11(7-18(10)9-15(2,3)17)4-5-14-13(12)8-20-16(14)19/h4-5,10,19H,6-9H2,1-3H3
InChIKeyCRLJIFLGVBSFGD-UHFFFAOYSA-N
MW277.15 g/mol
LogP1.40
Rot. Bonds2

About 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline

7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline (PubChem CID 177232012) has the molecular formula C15H21BFNO2 and a molecular weight of 277.15 g/mol. Its IUPAC name is 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline.

Molecular Properties

Compound Name7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline
PubChem CID177232012
Molecular FormulaC15H21BFNO2
Molecular Weight277.15 g/mol
Exact Mass277.16
IUPAC Name7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline
SMILESCC1Cc2c(ccc3c2COB3O)CN1CC(C)(C)F
InChIInChI=1S/C15H21BFNO2/c1-10-6-12-11(7-18(10)9-15(2,3)17)4-5-14-13(12)8-20-16(14)19/h4-5,10,19H,6-9H2,1-3H3
InChIKeyCRLJIFLGVBSFGD-UHFFFAOYSA-N
XLogP1.40
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline?
The IUPAC name of 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline (CID 177232012) is 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline.
What is the SMILES notation for 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline?
The canonical SMILES for 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline is CC1Cc2c(ccc3c2COB3O)CN1CC(C)(C)F.
What is the InChIKey of 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline?
The InChIKey is CRLJIFLGVBSFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO2/c1-10-6-12-11(7-18(10)9-15(2,3)17)4-5-14-13(12)8-20-16(14)19/h4-5,10,19H,6-9H2,1-3H3.
What are the key properties of 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline?
7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline has a molecular weight of 277.15 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-2-methylpropyl)-3-hydroxy-8-methyl-1,6,8,9-tetrahydrooxaborolo[4,3-f]isoquinoline is sourced from PubChem (CID 177232012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).