1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol

C14H19FN2O — CID 129180534

IUPAC1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
SMILESCc1cc2[nH]n(CC(C)(C)O)c2c(C2CC2)c1F
InChIInChI=1S/C14H19FN2O/c1-8-6-10-13(11(12(8)15)9-4-5-9)17(16-10)7-14(2,3)18/h6,9,16,18H,4-5,7H2,1-3H3
InChIKeySPBRVHTZRNGALF-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.07
Rot. Bonds3

About 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol

1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol (PubChem CID 129180534) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
PubChem CID129180534
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
SMILESCc1cc2[nH]n(CC(C)(C)O)c2c(C2CC2)c1F
InChIInChI=1S/C14H19FN2O/c1-8-6-10-13(11(12(8)15)9-4-5-9)17(16-10)7-14(2,3)18/h6,9,16,18H,4-5,7H2,1-3H3
InChIKeySPBRVHTZRNGALF-UHFFFAOYSA-N
XLogP3.07
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol (CID 129180534) is 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol is Cc1cc2[nH]n(CC(C)(C)O)c2c(C2CC2)c1F.
What is the InChIKey of 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The InChIKey is SPBRVHTZRNGALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-8-6-10-13(11(12(8)15)9-4-5-9)17(16-10)7-14(2,3)18/h6,9,16,18H,4-5,7H2,1-3H3.
What are the key properties of 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol has a molecular weight of 250.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 129180534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).