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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one

C29H34FN9O4 — CID 146328078

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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCOCCOc1ccc(N2CCN(C(=O)C(CC(C)C)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C29H34FN9O4/c1-18(2)15-23(28(40)37-10-8-36(9-11-37)22-7-6-19(16-21(22)30)42-14-13-41-3)38-27-20(17-32-38)26-33-25(24-5-4-12-43-24)35-39(26)29(31)34-27/h4-7,12,16-18,23H,8-11,13-15H2,1-3H3,(H2,31,34)
InChIKeyGJWMUUNORCEBJZ-UHFFFAOYSA-N
MW591.65 g/mol
LogP3.42
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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 146328078) has the molecular formula C29H34FN9O4 and a molecular weight of 591.65 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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one
PubChem CID146328078
Molecular FormulaC29H34FN9O4
Molecular Weight591.65 g/mol
Exact Mass591.27
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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCOCCOc1ccc(N2CCN(C(=O)C(CC(C)C)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C29H34FN9O4/c1-18(2)15-23(28(40)37-10-8-36(9-11-37)22-7-6-19(16-21(22)30)42-14-13-41-3)38-27-20(17-32-38)26-33-25(24-5-4-12-43-24)35-39(26)29(31)34-27/h4-7,12,16-18,23H,8-11,13-15H2,1-3H3,(H2,31,34)
InChIKeyGJWMUUNORCEBJZ-UHFFFAOYSA-N
XLogP3.42
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 53.42
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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one (CID 146328078) 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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one is COCCOc1ccc(N2CCN(C(=O)C(CC(C)C)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.
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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is GJWMUUNORCEBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN9O4/c1-18(2)15-23(28(40)37-10-8-36(9-11-37)22-7-6-19(16-21(22)30)42-14-13-41-3)38-27-20(17-32-38)26-33-25(24-5-4-12-43-24)35-39(26)29(31)34-27/h4-7,12,16-18,23H,8-11,13-15H2,1-3H3,(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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 591.65 g/mol, XLogP of 3.42, 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-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 146328078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).