15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

C18H15F2N5O2S — CID 118692846

IUPAC15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CNCC4(F)F)cc1
InChIInChI=1S/C18H15F2N5O2S/c1-27-11-4-2-10(3-5-11)7-24-16-13(15-22-9-23-25(15)17(24)26)14-12(28-16)6-21-8-18(14,19)20/h2-5,9,21H,6-8H2,1H3
InChIKeyONYFFKRZGFBNJU-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.36
Rot. Bonds3

About 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (PubChem CID 118692846) has the molecular formula C18H15F2N5O2S and a molecular weight of 403.41 g/mol. Its IUPAC name is 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.

Molecular Properties

Compound Name15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
PubChem CID118692846
Molecular FormulaC18H15F2N5O2S
Molecular Weight403.41 g/mol
Exact Mass403.09
IUPAC Name15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CNCC4(F)F)cc1
InChIInChI=1S/C18H15F2N5O2S/c1-27-11-4-2-10(3-5-11)7-24-16-13(15-22-9-23-25(15)17(24)26)14-12(28-16)6-21-8-18(14,19)20/h2-5,9,21H,6-8H2,1H3
InChIKeyONYFFKRZGFBNJU-UHFFFAOYSA-N
XLogP2.36
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one with MolForge

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Related Compounds

8-[(4-methoxyphenyl)methyl]-13-(piperidin-4-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485671
13-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 126842986
8-[(4-methoxyphenyl)methyl]-13-(pyrimidin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485609
11-(isoindol-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118692820
8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485613
methane;8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 157463116
11-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123221951
11-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123585077
11-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118485567
6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one
CID 129090012
8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485654
tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate
CID 131745868

Frequently Asked Questions

What is the IUPAC name of 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The IUPAC name of 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (CID 118692846) is 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.
What is the SMILES notation for 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The canonical SMILES for 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CNCC4(F)F)cc1.
What is the InChIKey of 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The InChIKey is ONYFFKRZGFBNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2S/c1-27-11-4-2-10(3-5-11)7-24-16-13(15-22-9-23-25(15)17(24)26)14-12(28-16)6-21-8-18(14,19)20/h2-5,9,21H,6-8H2,1H3.
What are the key properties of 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one has a molecular weight of 403.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is sourced from PubChem (CID 118692846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).