4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide

C27H29FN8O4S2 — CID 146467376

IUPAC4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide
SMILESC[S@@](=O)CCNC(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C27H29FN8O4S2/c1-42(39)14-6-30-25(37)17-4-5-20(18(28)15-17)34-10-7-33(8-11-34)9-12-35-24-23(41-27(35)38)21-16-19(22-3-2-13-40-22)32-36(21)26(29)31-24/h2-5,13,15-16H,6-12,14H2,1H3,(H2,29,31)(H,30,37)/t42-/m1/s1
InChIKeyFZDDVLRHMBYDFA-HUESYALOSA-N
MW612.71 g/mol
LogP2.02
Rot. Bonds9

About 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide

4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide (PubChem CID 146467376) has the molecular formula C27H29FN8O4S2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide
PubChem CID146467376
Molecular FormulaC27H29FN8O4S2
Molecular Weight612.71 g/mol
Exact Mass612.17
IUPAC Name4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide
SMILESC[S@@](=O)CCNC(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C27H29FN8O4S2/c1-42(39)14-6-30-25(37)17-4-5-20(18(28)15-17)34-10-7-33(8-11-34)9-12-35-24-23(41-27(35)38)21-16-19(22-3-2-13-40-22)32-36(21)26(29)31-24/h2-5,13,15-16H,6-12,14H2,1H3,(H2,29,31)(H,30,37)/t42-/m1/s1
InChIKeyFZDDVLRHMBYDFA-HUESYALOSA-N
XLogP2.02
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
The IUPAC name of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide (CID 146467376) is 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide.
What is the SMILES notation for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
The canonical SMILES for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide is C[S@@](=O)CCNC(=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.
What is the InChIKey of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
The InChIKey is FZDDVLRHMBYDFA-HUESYALOSA-N. The full InChI is InChI=1S/C27H29FN8O4S2/c1-42(39)14-6-30-25(37)17-4-5-20(18(28)15-17)34-10-7-33(8-11-34)9-12-35-24-23(41-27(35)38)21-16-19(22-3-2-13-40-22)32-36(21)26(29)31-24/h2-5,13,15-16H,6-12,14H2,1H3,(H2,29,31)(H,30,37)/t42-/m1/s1.
What are the key properties of 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide has a molecular weight of 612.71 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide is sourced from PubChem (CID 146467376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).