1-[4-[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]-2,5-difluorophenyl]ethanol

C24H25F2N9O2 — CID 11540737

IUPAC1-[4-[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]-2,5-difluorophenyl]ethanol
SMILESCC(O)c1cc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIInChI=1S/C24H25F2N9O2/c1-14(36)15-11-18(26)19(12-17(15)25)33-7-4-32(5-8-33)6-9-34-22-16(13-28-34)23-29-21(20-3-2-10-37-20)31-35(23)24(27)30-22/h2-3,10-14,36H,4-9H2,1H3,(H2,27,30)
InChIKeyDZEWKWBCGQGUEA-UHFFFAOYSA-N
MW509.52 g/mol
LogP2.47
Rot. Bonds6

About 1-[4-[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]-2,5-difluorophenyl]ethanol

1-[4-[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]-2,5-difluorophenyl]ethanol (PubChem CID 11540737) has the molecular formula C24H25F2N9O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 1-[4-[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]-2,5-difluorophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[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]-2,5-difluorophenyl]ethanol
PubChem CID11540737
Molecular FormulaC24H25F2N9O2
Molecular Weight509.52 g/mol
Exact Mass509.21
IUPAC Name1-[4-[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]-2,5-difluorophenyl]ethanol
SMILESCC(O)c1cc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIInChI=1S/C24H25F2N9O2/c1-14(36)15-11-18(26)19(12-17(15)25)33-7-4-32(5-8-33)6-9-34-22-16(13-28-34)23-29-21(20-3-2-10-37-20)31-35(23)24(27)30-22/h2-3,10-14,36H,4-9H2,1H3,(H2,27,30)
InChIKeyDZEWKWBCGQGUEA-UHFFFAOYSA-N
XLogP2.47
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-[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]-2,5-difluorophenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[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]-2,5-difluorophenyl]ethanol?
The IUPAC name of 1-[4-[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]-2,5-difluorophenyl]ethanol (CID 11540737) is 1-[4-[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]-2,5-difluorophenyl]ethanol.
What is the SMILES notation for 1-[4-[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]-2,5-difluorophenyl]ethanol?
The canonical SMILES for 1-[4-[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]-2,5-difluorophenyl]ethanol is CC(O)c1cc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F.
What is the InChIKey of 1-[4-[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]-2,5-difluorophenyl]ethanol?
The InChIKey is DZEWKWBCGQGUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O2/c1-14(36)15-11-18(26)19(12-17(15)25)33-7-4-32(5-8-33)6-9-34-22-16(13-28-34)23-29-21(20-3-2-10-37-20)31-35(23)24(27)30-22/h2-3,10-14,36H,4-9H2,1H3,(H2,27,30).
What are the key properties of 1-[4-[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]-2,5-difluorophenyl]ethanol?
1-[4-[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]-2,5-difluorophenyl]ethanol has a molecular weight of 509.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[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]-2,5-difluorophenyl]ethanol is sourced from PubChem (CID 11540737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).