4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide

C19H23FN6O2 — CID 177344173

IUPAC4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCCn1c2cnc(Nc3cc(F)c(C(N)=O)cc3C)nc2n1C1CCOCC1
InChIInChI=1S/C19H23FN6O2/c1-3-25-16-10-22-19(24-18(16)26(25)12-4-6-28-7-5-12)23-15-9-14(20)13(17(21)27)8-11(15)2/h8-10,12H,3-7H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyBPIZMRSKJXGGOW-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.89
Rot. Bonds5

About 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide

4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide (PubChem CID 177344173) has the molecular formula C19H23FN6O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
PubChem CID177344173
Molecular FormulaC19H23FN6O2
Molecular Weight386.43 g/mol
Exact Mass386.19
IUPAC Name4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCCn1c2cnc(Nc3cc(F)c(C(N)=O)cc3C)nc2n1C1CCOCC1
InChIInChI=1S/C19H23FN6O2/c1-3-25-16-10-22-19(24-18(16)26(25)12-4-6-28-7-5-12)23-15-9-14(20)13(17(21)27)8-11(15)2/h8-10,12H,3-7H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyBPIZMRSKJXGGOW-UHFFFAOYSA-N
XLogP2.89
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide with MolForge

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Related Compounds

4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 177344211
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
CID 178015286
2-fluoro-4-[[9-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-7-methyl-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 166802523
2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide
CID 177338735
2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide
CID 177344187
4-[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 178120166

Frequently Asked Questions

What is the IUPAC name of 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide (CID 177344173) is 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide is CCn1c2cnc(Nc3cc(F)c(C(N)=O)cc3C)nc2n1C1CCOCC1.
What is the InChIKey of 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide?
The InChIKey is BPIZMRSKJXGGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O2/c1-3-25-16-10-22-19(24-18(16)26(25)12-4-6-28-7-5-12)23-15-9-14(20)13(17(21)27)8-11(15)2/h8-10,12H,3-7H2,1-2H3,(H2,21,27)(H,22,23,24).
What are the key properties of 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide?
4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide has a molecular weight of 386.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 177344173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).