2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one

C30H38FN9O4 — CID 146327767

IUPAC2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-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)n3ncc4c3N(C)C(N)n3nc(-c5ccco5)nc3-4)CC2)c(F)c1
InChIInChI=1S/C30H38FN9O4/c1-19(2)16-24(29(41)38-11-9-37(10-12-38)23-8-7-20(17-22(23)31)43-15-14-42-4)39-28-21(18-33-39)27-34-26(25-6-5-13-44-25)35-40(27)30(32)36(28)3/h5-8,13,17-19,24,30H,9-12,14-16,32H2,1-4H3
InChIKeyJPTDXDAJEQFEAP-UHFFFAOYSA-N
MW607.69 g/mol
LogP3.37
Rot. Bonds10

About 2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one

2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 146327767) has the molecular formula C30H38FN9O4 and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-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)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one
PubChem CID146327767
Molecular FormulaC30H38FN9O4
Molecular Weight607.69 g/mol
Exact Mass607.30
IUPAC Name2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-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)n3ncc4c3N(C)C(N)n3nc(-c5ccco5)nc3-4)CC2)c(F)c1
InChIInChI=1S/C30H38FN9O4/c1-19(2)16-24(29(41)38-11-9-37(10-12-38)23-8-7-20(17-22(23)31)43-15-14-42-4)39-28-21(18-33-39)27-34-26(25-6-5-13-44-25)35-40(27)30(32)36(28)3/h5-8,13,17-19,24,30H,9-12,14-16,32H2,1-4H3
InChIKeyJPTDXDAJEQFEAP-UHFFFAOYSA-N
XLogP3.37
TPSA132.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 53.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-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)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one (CID 146327767) is 2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-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)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-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)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-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)n3ncc4c3N(C)C(N)n3nc(-c5ccco5)nc3-4)CC2)c(F)c1.
What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is JPTDXDAJEQFEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN9O4/c1-19(2)16-24(29(41)38-11-9-37(10-12-38)23-8-7-20(17-22(23)31)43-15-14-42-4)39-28-21(18-33-39)27-34-26(25-6-5-13-44-25)35-40(27)30(32)36(28)3/h5-8,13,17-19,24,30H,9-12,14-16,32H2,1-4H3.
What are the key properties of 2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one?
2-[7-amino-4-(furan-2-yl)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 607.69 g/mol, XLogP of 3.37, 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)-8-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-10-yl]-1-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 146327767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).