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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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide

C25H20FN9O2 — CID 151426027

Data last refreshed: (MolForge compound catalog, from PubChem)

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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide
SMILESCC(C(=O)NCc1ncccc1F)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C25H20FN9O2/c1-25(15-7-3-2-4-8-15,23(36)29-14-18-17(26)9-5-11-28-18)35-22-16(13-30-35)21-31-20(19-10-6-12-37-19)33-34(21)24(27)32-22/h2-13H,14H2,1H3,(H2,27,32)(H,29,36)
InChIKeyPBNKZWOOILWDMJ-UHFFFAOYSA-N
MW497.49 g/mol
LogP2.93
Rot. Bonds6

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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide

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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide (PubChem CID 151426027) has the molecular formula C25H20FN9O2 and a molecular weight of 497.49 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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide.

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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide
PubChem CID151426027
Molecular FormulaC25H20FN9O2
Molecular Weight497.49 g/mol
Exact Mass497.17
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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide
SMILESCC(C(=O)NCc1ncccc1F)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C25H20FN9O2/c1-25(15-7-3-2-4-8-15,23(36)29-14-18-17(26)9-5-11-28-18)35-22-16(13-30-35)21-31-20(19-10-6-12-37-19)33-34(21)24(27)32-22/h2-13H,14H2,1H3,(H2,27,32)(H,29,36)
InChIKeyPBNKZWOOILWDMJ-UHFFFAOYSA-N
XLogP2.93
TPSA142.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide 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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide?
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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide (CID 151426027) 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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide.
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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide?
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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide is CC(C(=O)NCc1ncccc1F)(c1ccccc1)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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide?
The InChIKey is PBNKZWOOILWDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN9O2/c1-25(15-7-3-2-4-8-15,23(36)29-14-18-17(26)9-5-11-28-18)35-22-16(13-30-35)21-31-20(19-10-6-12-37-19)33-34(21)24(27)32-22/h2-13H,14H2,1H3,(H2,27,32)(H,29,36).
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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide?
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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide has a molecular weight of 497.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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]-N-[(3-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide is sourced from PubChem (CID 151426027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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