4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

C10H13FN2 — CID 144572089

IUPAC4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)c1cc2[nH]n(C)c2cc1F
InChIInChI=1S/C10H13FN2/c1-6(2)7-4-9-10(5-8(7)11)13(3)12-9/h4-6,12H,1-3H3
InChIKeyVPMLONDELRPNIU-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.77
Rot. Bonds1

About 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 144572089) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID144572089
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)c1cc2[nH]n(C)c2cc1F
InChIInChI=1S/C10H13FN2/c1-6(2)7-4-9-10(5-8(7)11)13(3)12-9/h4-6,12H,1-3H3
InChIKeyVPMLONDELRPNIU-UHFFFAOYSA-N
XLogP2.77
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Fluoro-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
CID 89833579
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
4-Fluoro-3-iodo-7-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
CID 129180671
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
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
(Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine
CID 146537363
2-(4-Ethyl-2-fluorophenyl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
CID 156796568
N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine
CID 170072864

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (CID 144572089) is 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is CC(C)c1cc2[nH]n(C)c2cc1F.
What is the InChIKey of 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is VPMLONDELRPNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2/c1-6(2)7-4-9-10(5-8(7)11)13(3)12-9/h4-6,12H,1-3H3.
What are the key properties of 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 180.23 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 144572089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).