7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

C27H29FN8O4S2 — CID 135346553

IUPAC7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(OC4CCS(=O)CC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C27H29FN8O4S2/c28-19-16-18(40-17-5-14-42(38)15-6-17)3-4-20(19)34-10-7-33(8-11-34)9-12-35-24-22(41-27(35)37)25-30-23(21-2-1-13-39-21)32-36(25)26(29)31-24/h1-4,13,16-17H,5-12,14-15H2,(H2,29,31)
InChIKeySQONXIACHJSEOD-UHFFFAOYSA-N
MW612.71 g/mol
LogP2.59
Rot. Bonds7

About 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (PubChem CID 135346553) has the molecular formula C27H29FN8O4S2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

Molecular Properties

Compound Name7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
PubChem CID135346553
Molecular FormulaC27H29FN8O4S2
Molecular Weight612.71 g/mol
Exact Mass612.17
IUPAC Name7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(OC4CCS(=O)CC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C27H29FN8O4S2/c28-19-16-18(40-17-5-14-42(38)15-6-17)3-4-20(19)34-10-7-33(8-11-34)9-12-35-24-22(41-27(35)37)25-30-23(21-2-1-13-39-21)32-36(25)26(29)31-24/h1-4,13,16-17H,5-12,14-15H2,(H2,29,31)
InChIKeySQONXIACHJSEOD-UHFFFAOYSA-N
XLogP2.59
TPSA137.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The IUPAC name of 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (CID 135346553) is 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.
What is the SMILES notation for 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The canonical SMILES for 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(OC4CCS(=O)CC4)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The InChIKey is SQONXIACHJSEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O4S2/c28-19-16-18(40-17-5-14-42(38)15-6-17)3-4-20(19)34-10-7-33(8-11-34)9-12-35-24-22(41-27(35)37)25-30-23(21-2-1-13-39-21)32-36(25)26(29)31-24/h1-4,13,16-17H,5-12,14-15H2,(H2,29,31).
What are the key properties of 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one has a molecular weight of 612.71 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-[2-[4-[2-fluoro-4-(1-oxothian-4-yl)oxyphenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is sourced from PubChem (CID 135346553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).