12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C23H23F3N4O2 — CID 170435583

IUPAC12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCOCCN1CCC(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2F)C1
InChIInChI=1S/C23H23F3N4O2/c1-32-7-6-30-5-4-12(11-30)21-20(15-3-2-13(24)9-17(15)26)22-19-16(23(31)29-28-22)8-14(25)10-18(19)27-21/h2-3,8-10,12,20-21,27H,4-7,11H2,1H3,(H,29,31)
InChIKeyAWZSAVBLJPVSKM-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.23
Rot. Bonds5

About 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 170435583) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID170435583
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCOCCN1CCC(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2F)C1
InChIInChI=1S/C23H23F3N4O2/c1-32-7-6-30-5-4-12(11-30)21-20(15-3-2-13(24)9-17(15)26)22-19-16(23(31)29-28-22)8-14(25)10-18(19)27-21/h2-3,8-10,12,20-21,27H,4-7,11H2,1H3,(H,29,31)
InChIKeyAWZSAVBLJPVSKM-UHFFFAOYSA-N
XLogP3.23
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 170435583) is 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is COCCN1CCC(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2F)C1.
What is the InChIKey of 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is AWZSAVBLJPVSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-32-7-6-30-5-4-12(11-30)21-20(15-3-2-13(24)9-17(15)26)22-19-16(23(31)29-28-22)8-14(25)10-18(19)27-21/h2-3,8-10,12,20-21,27H,4-7,11H2,1H3,(H,29,31).
What are the key properties of 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 444.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,4-difluorophenyl)-7-fluoro-11-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 170435583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).