4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C19H17F2N5O2S — CID 19334782

IUPAC4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1cc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)ccc1OC(F)F
InChIInChI=1S/C19H17F2N5O2S/c1-25-6-5-11-14(8-25)29-18-15(11)17-23-16(24-26(17)9-22-18)10-3-4-12(28-19(20)21)13(7-10)27-2/h3-4,7,9,19H,5-6,8H2,1-2H3
InChIKeyFFGGUYQEBKNWSW-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.60
Rot. Bonds4

About 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 19334782) has the molecular formula C19H17F2N5O2S and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID19334782
Molecular FormulaC19H17F2N5O2S
Molecular Weight417.44 g/mol
Exact Mass417.11
IUPAC Name4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1cc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)ccc1OC(F)F
InChIInChI=1S/C19H17F2N5O2S/c1-25-6-5-11-14(8-25)29-18-15(11)17-23-16(24-26(17)9-22-18)10-3-4-12(28-19(20)21)13(7-10)27-2/h3-4,7,9,19H,5-6,8H2,1-2H3
InChIKeyFFGGUYQEBKNWSW-UHFFFAOYSA-N
XLogP3.60
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334783
13-methyl-4-(4-propan-2-yloxyphenyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4974696
4-(4-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4975246
13-benzyl-4-(3,4-dimethoxyphenyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417762
13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4892485
4-methoxy-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334752
4-(furan-2-yl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4894076
13-methyl-4-(5-methylfuran-2-yl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 29112313
4-(2-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4897322
4-(4-methylphenyl)-13-propan-2-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4975142
4-[(2,3-dimethylphenoxy)methyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4900381
13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417924

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 19334782) is 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is COc1cc(-c2nc3c4c5c(sc4ncn3n2)CN(C)CC5)ccc1OC(F)F.
What is the InChIKey of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is FFGGUYQEBKNWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O2S/c1-25-6-5-11-14(8-25)29-18-15(11)17-23-16(24-26(17)9-22-18)10-3-4-12(28-19(20)21)13(7-10)27-2/h3-4,7,9,19H,5-6,8H2,1-2H3.
What are the key properties of 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 417.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-3-methoxyphenyl]-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 19334782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).