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

C23H24FN7O2 — CID 71270021

IUPAC12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-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(CN(C)C)cc1
InChIInChI=1S/C23H24FN7O2/c1-4-31-22(25-12-26-31)19-20-18-16(23(32)28-27-20)9-15(24)10-17(18)29-33-21(19)14-7-5-13(6-8-14)11-30(2)3/h5-10,12,19,21,29H,4,11H2,1-3H3,(H,28,32)
InChIKeyCMJKKQDEFCUURW-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.97
Rot. Bonds5

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

12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 71270021) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID71270021
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-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(CN(C)C)cc1
InChIInChI=1S/C23H24FN7O2/c1-4-31-22(25-12-26-31)19-20-18-16(23(32)28-27-20)9-15(24)10-17(18)29-33-21(19)14-7-5-13(6-8-14)11-30(2)3/h5-10,12,19,21,29H,4,11H2,1-3H3,(H,28,32)
InChIKeyCMJKKQDEFCUURW-UHFFFAOYSA-N
XLogP2.97
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-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 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The IUPAC name of 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 71270021) is 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-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 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The canonical SMILES for 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-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(CN(C)C)cc1.
What is the InChIKey of 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is CMJKKQDEFCUURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-4-31-22(25-12-26-31)19-20-18-16(23(32)28-27-20)9-15(24)10-17(18)29-33-21(19)14-7-5-13(6-8-14)11-30(2)3/h5-10,12,19,21,29H,4,11H2,1-3H3,(H,28,32).
What are the key properties of 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-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 449.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(dimethylamino)methyl]phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-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 71270021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).