4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C23H15ClFN5O2S — CID 19589111

IUPAC4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(F)c(Cl)c4)o3)nc12
InChIInChI=1S/C23H15ClFN5O2S/c1-11-7-12(2)27-23-18(11)19-20(33-23)22-28-21(29-30(22)10-26-19)17-6-4-14(32-17)9-31-13-3-5-16(25)15(24)8-13/h3-8,10H,9H2,1-2H3
InChIKeyJJMHDQLJDBFBAU-UHFFFAOYSA-N
MW479.92 g/mol
LogP6.14
Rot. Bonds4

About 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19589111) has the molecular formula C23H15ClFN5O2S and a molecular weight of 479.92 g/mol. Its IUPAC name is 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19589111
Molecular FormulaC23H15ClFN5O2S
Molecular Weight479.92 g/mol
Exact Mass479.06
IUPAC Name4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(F)c(Cl)c4)o3)nc12
InChIInChI=1S/C23H15ClFN5O2S/c1-11-7-12(2)27-23-18(11)19-20(33-23)22-28-21(29-30(22)10-26-19)17-6-4-14(32-17)9-31-13-3-5-16(25)15(24)8-13/h3-8,10H,9H2,1-2H3
InChIKeyJJMHDQLJDBFBAU-UHFFFAOYSA-N
XLogP6.14
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19589111) is 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccc(F)c(Cl)c4)o3)nc12.
What is the InChIKey of 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is JJMHDQLJDBFBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O2S/c1-11-7-12(2)27-23-18(11)19-20(33-23)22-28-21(29-30(22)10-26-19)17-6-4-14(32-17)9-31-13-3-5-16(25)15(24)8-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 479.92 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19589111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).