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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one

C28H31F2N9O4 — CID 146327693

IUPAC2-[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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one
SMILESCCCC(C(=O)N1CCN(c2ccc(OCCOC)c(F)c2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C28H31F2N9O4/c1-3-5-19(38-26-17(16-32-38)25-33-24(21-6-4-13-42-21)35-39(25)28(31)34-26)27(40)37-11-9-36(10-12-37)18-7-8-20(23(30)22(18)29)43-15-14-41-2/h4,6-8,13,16,19H,3,5,9-12,14-15H2,1-2H3,(H2,31,34)
InChIKeyPQKRRNXWQKYDPY-UHFFFAOYSA-N
MW595.61 g/mol
LogP3.31
Rot. Bonds10

About 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one

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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one (PubChem CID 146327693) has the molecular formula C28H31F2N9O4 and a molecular weight of 595.61 g/mol. Its IUPAC name is 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-[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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one
PubChem CID146327693
Molecular FormulaC28H31F2N9O4
Molecular Weight595.61 g/mol
Exact Mass595.25
IUPAC Name2-[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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one
SMILESCCCC(C(=O)N1CCN(c2ccc(OCCOC)c(F)c2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C28H31F2N9O4/c1-3-5-19(38-26-17(16-32-38)25-33-24(21-6-4-13-42-21)35-39(25)28(31)34-26)27(40)37-11-9-36(10-12-37)18-7-8-20(23(30)22(18)29)43-15-14-41-2/h4,6-8,13,16,19H,3,5,9-12,14-15H2,1-2H3,(H2,31,34)
InChIKeyPQKRRNXWQKYDPY-UHFFFAOYSA-N
XLogP3.31
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one (CID 146327693) is 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one is CCCC(C(=O)N1CCN(c2ccc(OCCOC)c(F)c2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one?
The InChIKey is PQKRRNXWQKYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N9O4/c1-3-5-19(38-26-17(16-32-38)25-33-24(21-6-4-13-42-21)35-39(25)28(31)34-26)27(40)37-11-9-36(10-12-37)18-7-8-20(23(30)22(18)29)43-15-14-41-2/h4,6-8,13,16,19H,3,5,9-12,14-15H2,1-2H3,(H2,31,34).
What are the key properties of 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one?
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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one has a molecular weight of 595.61 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-[4-[2,3-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 146327693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).