(15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C27H26FN5O2S — CID 171542358

IUPAC(15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(F)c(CN2CCOCC2)n1
InChIInChI=1S/C27H26FN5O2S/c1-3-16-12-18(24(28)21(31-16)14-33-8-10-35-11-9-33)20-5-4-17-19(32-20)6-7-22-23(17)25-26(36-22)27(34)30-15(2)13-29-25/h3-7,12,15,29H,1,8-11,13-14H2,2H3,(H,30,34)/t15-/m1/s1
InChIKeyLJHFRSVTIZPUPW-OAHLLOKOSA-N
MW503.60 g/mol
LogP4.67
Rot. Bonds4

About (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 171542358) has the molecular formula C27H26FN5O2S and a molecular weight of 503.60 g/mol. Its IUPAC name is (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID171542358
Molecular FormulaC27H26FN5O2S
Molecular Weight503.60 g/mol
Exact Mass503.18
IUPAC Name(15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(F)c(CN2CCOCC2)n1
InChIInChI=1S/C27H26FN5O2S/c1-3-16-12-18(24(28)21(31-16)14-33-8-10-35-11-9-33)20-5-4-17-19(32-20)6-7-22-23(17)25-26(36-22)27(34)30-15(2)13-29-25/h3-7,12,15,29H,1,8-11,13-14H2,2H3,(H,30,34)/t15-/m1/s1
InChIKeyLJHFRSVTIZPUPW-OAHLLOKOSA-N
XLogP4.67
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 171542358) is (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C=Cc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(F)c(CN2CCOCC2)n1.
What is the InChIKey of (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is LJHFRSVTIZPUPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26FN5O2S/c1-3-16-12-18(24(28)21(31-16)14-33-8-10-35-11-9-33)20-5-4-17-19(32-20)6-7-22-23(17)25-26(36-22)27(34)30-15(2)13-29-25/h3-7,12,15,29H,1,8-11,13-14H2,2H3,(H,30,34)/t15-/m1/s1.
What are the key properties of (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 503.60 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[6-ethenyl-3-fluoro-2-(morpholin-4-ylmethyl)-4-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 171542358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).