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

C12H17FN2O — CID 129180711

IUPAC1-(4-fluoro-3,5-dimethyl-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(C)c1F
InChIInChI=1S/C12H17FN2O/c1-7-5-9-11(8(2)10(7)13)15(14-9)6-12(3,4)16/h5,14,16H,6H2,1-4H3
InChIKeyOVYFCXYYKSAEHB-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.50
Rot. Bonds2

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

1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol (PubChem CID 129180711) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
PubChem CID129180711
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name1-(4-fluoro-3,5-dimethyl-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(C)c1F
InChIInChI=1S/C12H17FN2O/c1-7-5-9-11(8(2)10(7)13)15(14-9)6-12(3,4)16/h5,14,16H,6H2,1-4H3
InChIKeyOVYFCXYYKSAEHB-UHFFFAOYSA-N
XLogP2.50
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol with MolForge

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Related Compounds

1-(5-Chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
CID 129180415
1-[5-(Difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol
CID 129180471
3-Fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
CID 129180475
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
3-Fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
CID 129180535
1-(3-Fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol
CID 129180537
3-[(5-Chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol
CID 129180557
1-(6-Fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol
CID 129180563
1-[(5-Chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol
CID 129180715
1-(3-Ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
CID 129180719
1-[(4,5-Difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol
CID 129180721
1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine
CID 134177921

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol (CID 129180711) is 1-(4-fluoro-3,5-dimethyl-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-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-fluoro-3,5-dimethyl-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(C)c1F.
What is the InChIKey of 1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The InChIKey is OVYFCXYYKSAEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-7-5-9-11(8(2)10(7)13)15(14-9)6-12(3,4)16/h5,14,16H,6H2,1-4H3.
What are the key properties of 1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol has a molecular weight of 224.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 129180711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).