4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H12F2N4OS — CID 19571321

IUPAC4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFc1ccc(OCc2ccccc2-c2nc3c4ccsc4ncn3n2)c(F)c1
InChIInChI=1S/C20H12F2N4OS/c21-13-5-6-17(16(22)9-13)27-10-12-3-1-2-4-14(12)18-24-19-15-7-8-28-20(15)23-11-26(19)25-18/h1-9,11H,10H2
InChIKeyCIEZVYXTLMCVKG-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.86
Rot. Bonds4

About 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19571321) has the molecular formula C20H12F2N4OS and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19571321
Molecular FormulaC20H12F2N4OS
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFc1ccc(OCc2ccccc2-c2nc3c4ccsc4ncn3n2)c(F)c1
InChIInChI=1S/C20H12F2N4OS/c21-13-5-6-17(16(22)9-13)27-10-12-3-1-2-4-14(12)18-24-19-15-7-8-28-20(15)23-11-26(19)25-18/h1-9,11H,10H2
InChIKeyCIEZVYXTLMCVKG-UHFFFAOYSA-N
XLogP4.86
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

2-[(2,4-difluorophenoxy)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62193500
[2-[(2,4-difluorophenoxy)methyl]phenyl]methanamine
CID 16791044
4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573660
4-(2-methylfuran-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571317
4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573620
15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 19573421
1-methyl-5-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine
CID 19573606
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[(2,4-difluorophenoxy)methyl]benzaldehyde
CID 87366498
4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587932
4-[(2,4-difluorophenoxy)methyl]-1,3-thiazol-2-amine
CID 43137897
4-[[2-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxamide
CID 4774859

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19571321) is 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Fc1ccc(OCc2ccccc2-c2nc3c4ccsc4ncn3n2)c(F)c1.
What is the InChIKey of 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is CIEZVYXTLMCVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4OS/c21-13-5-6-17(16(22)9-13)27-10-12-3-1-2-4-14(12)18-24-19-15-7-8-28-20(15)23-11-26(19)25-18/h1-9,11H,10H2.
What are the key properties of 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 394.41 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19571321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).