N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C24H23F2N3O2S — CID 59737912

IUPACN-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1nc2c(s1)-c1cc(CN3CCOCC3)ccc1CCC2
InChIInChI=1S/C24H23F2N3O2S/c25-18-4-2-5-19(26)21(18)28-23(30)24-27-20-6-1-3-16-8-7-15(13-17(16)22(20)32-24)14-29-9-11-31-12-10-29/h2,4-5,7-8,13H,1,3,6,9-12,14H2,(H,28,30)
InChIKeyJZLSVHKHRGWKFT-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.66
Rot. Bonds4

About N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 59737912) has the molecular formula C24H23F2N3O2S and a molecular weight of 455.53 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
PubChem CID59737912
Molecular FormulaC24H23F2N3O2S
Molecular Weight455.53 g/mol
Exact Mass455.15
IUPAC NameN-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1nc2c(s1)-c1cc(CN3CCOCC3)ccc1CCC2
InChIInChI=1S/C24H23F2N3O2S/c25-18-4-2-5-19(26)21(18)28-23(30)24-27-20-6-1-3-16-8-7-15(13-17(16)22(20)32-24)14-29-9-11-31-12-10-29/h2,4-5,7-8,13H,1,3,6,9-12,14H2,(H,28,30)
InChIKeyJZLSVHKHRGWKFT-UHFFFAOYSA-N
XLogP4.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 59737912) is N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is O=C(Nc1c(F)cccc1F)c1nc2c(s1)-c1cc(CN3CCOCC3)ccc1CCC2.
What is the InChIKey of N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The InChIKey is JZLSVHKHRGWKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2S/c25-18-4-2-5-19(26)21(18)28-23(30)24-27-20-6-1-3-16-8-7-15(13-17(16)22(20)32-24)14-29-9-11-31-12-10-29/h2,4-5,7-8,13H,1,3,6,9-12,14H2,(H,28,30).
What are the key properties of N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-13-(morpholin-4-ylmethyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 59737912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).