8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one

C20H16FN3O2S — CID 7708870

IUPAC8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one
SMILESCOc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1cccc(F)c1)CCS3
InChIInChI=1S/C20H16FN3O2S/c1-26-14-5-6-16-15(10-14)17-18(19(25)23-7-8-27-20(23)22-17)24(16)11-12-3-2-4-13(21)9-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyICUWMXJBVWSRKH-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.65
Rot. Bonds3

About 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one

8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one (PubChem CID 7708870) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one.

Molecular Properties

Compound Name8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one
PubChem CID7708870
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one
SMILESCOc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1cccc(F)c1)CCS3
InChIInChI=1S/C20H16FN3O2S/c1-26-14-5-6-16-15(10-14)17-18(19(25)23-7-8-27-20(23)22-17)24(16)11-12-3-2-4-13(21)9-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyICUWMXJBVWSRKH-UHFFFAOYSA-N
XLogP3.65
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one?
The IUPAC name of 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one (CID 7708870) is 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one.
What is the SMILES notation for 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one?
The canonical SMILES for 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one is COc1ccc2c(c1)c1nc3n(c(=O)c1n2Cc1cccc(F)c1)CCS3.
What is the InChIKey of 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one?
The InChIKey is ICUWMXJBVWSRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-26-14-5-6-16-15(10-14)17-18(19(25)23-7-8-27-20(23)22-17)24(16)11-12-3-2-4-13(21)9-12/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one?
8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one has a molecular weight of 381.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluorophenyl)methyl]-4-methoxy-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one is sourced from PubChem (CID 7708870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).