1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone

C27H27FN6O2S — CID 152727931

IUPAC1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone
SMILESCC(=O)c1sc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1C
InChIInChI=1S/C27H27FN6O2S/c1-14-23-27(37-26(14)16(3)35)22-20(12-18(13-30-22)24-15(2)31-32-33(24)4)34(23)25(17-7-10-36-11-8-17)21-19(28)6-5-9-29-21/h5-6,9,12-13,17,25H,7-8,10-11H2,1-4H3
InChIKeyZWZQOMCSDSUEQR-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.42
Rot. Bonds5

About 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone

1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone (PubChem CID 152727931) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone.

Molecular Properties

Compound Name1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone
PubChem CID152727931
Molecular FormulaC27H27FN6O2S
Molecular Weight518.62 g/mol
Exact Mass518.19
IUPAC Name1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone
SMILESCC(=O)c1sc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1C
InChIInChI=1S/C27H27FN6O2S/c1-14-23-27(37-26(14)16(3)35)22-20(12-18(13-30-22)24-15(2)31-32-33(24)4)34(23)25(17-7-10-36-11-8-17)21-19(28)6-5-9-29-21/h5-6,9,12-13,17,25H,7-8,10-11H2,1-4H3
InChIKeyZWZQOMCSDSUEQR-UHFFFAOYSA-N
XLogP5.42
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone?
The IUPAC name of 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone (CID 152727931) is 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone.
What is the SMILES notation for 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone?
The canonical SMILES for 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone is CC(=O)c1sc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1C.
What is the InChIKey of 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone?
The InChIKey is ZWZQOMCSDSUEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2S/c1-14-23-27(37-26(14)16(3)35)22-20(12-18(13-30-22)24-15(2)31-32-33(24)4)34(23)25(17-7-10-36-11-8-17)21-19(28)6-5-9-29-21/h5-6,9,12-13,17,25H,7-8,10-11H2,1-4H3.
What are the key properties of 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone?
1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone has a molecular weight of 518.62 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3,5-dimethyltriazol-4-yl)-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-methyl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]ethanone is sourced from PubChem (CID 152727931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).