2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol

C25H28FN9O3 — CID 59295842

IUPAC2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol
SMILESCC(O)(CO)c1ccc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1
InChIInChI=1S/C25H28FN9O3/c1-25(37,15-36)16-4-5-18(26)19(13-16)33-9-6-32(7-10-33)8-11-34-22-17(14-28-34)23-29-21(20-3-2-12-38-20)31-35(23)24(27)30-22/h2-5,12-14,36-37H,6-11,15H2,1H3,(H2,27,30)
InChIKeyPHCPFVSNMFVATL-UHFFFAOYSA-N
MW521.56 g/mol
LogP1.48
Rot. Bonds7

About 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol

2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol (PubChem CID 59295842) has the molecular formula C25H28FN9O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol.

Molecular Properties

Compound Name2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol
PubChem CID59295842
Molecular FormulaC25H28FN9O3
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol
SMILESCC(O)(CO)c1ccc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1
InChIInChI=1S/C25H28FN9O3/c1-25(37,15-36)16-4-5-18(26)19(13-16)33-9-6-32(7-10-33)8-11-34-22-17(14-28-34)23-29-21(20-3-2-12-38-20)31-35(23)24(27)30-22/h2-5,12-14,36-37H,6-11,15H2,1H3,(H2,27,30)
InChIKeyPHCPFVSNMFVATL-UHFFFAOYSA-N
XLogP1.48
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol?
The IUPAC name of 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol (CID 59295842) is 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol.
What is the SMILES notation for 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol?
The canonical SMILES for 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol is CC(O)(CO)c1ccc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1.
What is the InChIKey of 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol?
The InChIKey is PHCPFVSNMFVATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN9O3/c1-25(37,15-36)16-4-5-18(26)19(13-16)33-9-6-32(7-10-33)8-11-34-22-17(14-28-34)23-29-21(20-3-2-12-38-20)31-35(23)24(27)30-22/h2-5,12-14,36-37H,6-11,15H2,1H3,(H2,27,30).
What are the key properties of 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol?
2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol has a molecular weight of 521.56 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]propane-1,2-diol is sourced from PubChem (CID 59295842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).