13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

C22H22FN7O2 — CID 71270366

IUPAC13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NOC1c1ccc(CNC)cc1
InChIInChI=1S/C22H22FN7O2/c1-3-30-21(25-11-26-30)18-19-17-15(22(31)28-27-19)8-14(23)9-16(17)29-32-20(18)13-6-4-12(5-7-13)10-24-2/h4-9,11,18,20,24,29H,3,10H2,1-2H3,(H,28,31)
InChIKeyHXULZSZHVWAAQX-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.62
Rot. Bonds5

About 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 71270366) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.

Molecular Properties

Compound Name13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID71270366
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NOC1c1ccc(CNC)cc1
InChIInChI=1S/C22H22FN7O2/c1-3-30-21(25-11-26-30)18-19-17-15(22(31)28-27-19)8-14(23)9-16(17)29-32-20(18)13-6-4-12(5-7-13)10-24-2/h4-9,11,18,20,24,29H,3,10H2,1-2H3,(H,28,31)
InChIKeyHXULZSZHVWAAQX-UHFFFAOYSA-N
XLogP2.62
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The IUPAC name of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 71270366) is 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.
What is the SMILES notation for 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The canonical SMILES for 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is CCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NOC1c1ccc(CNC)cc1.
What is the InChIKey of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is HXULZSZHVWAAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-3-30-21(25-11-26-30)18-19-17-15(22(31)28-27-19)8-14(23)9-16(17)29-32-20(18)13-6-4-12(5-7-13)10-24-2/h4-9,11,18,20,24,29H,3,10H2,1-2H3,(H,28,31).
What are the key properties of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one has a molecular weight of 435.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-[4-(methylaminomethyl)phenyl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is sourced from PubChem (CID 71270366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).