(2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide

C25H20FN9O2 — CID 151807595

IUPAC(2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide
SMILESC[C@](C(=O)NCc1cc(F)ccn1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C25H20FN9O2/c1-25(15-6-3-2-4-7-15,23(36)29-13-17-12-16(26)9-10-28-17)35-22-18(14-30-35)21-31-20(19-8-5-11-37-19)33-34(21)24(27)32-22/h2-12,14H,13H2,1H3,(H2,27,32)(H,29,36)/t25-/m1/s1
InChIKeyRZXZZJSJNSZBPC-RUZDIDTESA-N
MW497.49 g/mol
LogP2.93
Rot. Bonds6

About (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide

(2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide (PubChem CID 151807595) has the molecular formula C25H20FN9O2 and a molecular weight of 497.49 g/mol. Its IUPAC name is (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide
PubChem CID151807595
Molecular FormulaC25H20FN9O2
Molecular Weight497.49 g/mol
Exact Mass497.17
IUPAC Name(2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide
SMILESC[C@](C(=O)NCc1cc(F)ccn1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C25H20FN9O2/c1-25(15-6-3-2-4-7-15,23(36)29-13-17-12-16(26)9-10-28-17)35-22-18(14-30-35)21-31-20(19-8-5-11-37-19)33-34(21)24(27)32-22/h2-12,14H,13H2,1H3,(H2,27,32)(H,29,36)/t25-/m1/s1
InChIKeyRZXZZJSJNSZBPC-RUZDIDTESA-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 (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide?
The IUPAC name of (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide (CID 151807595) is (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide.
What is the SMILES notation for (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide?
The canonical SMILES for (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide is C[C@](C(=O)NCc1cc(F)ccn1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide?
The InChIKey is RZXZZJSJNSZBPC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H20FN9O2/c1-25(15-6-3-2-4-7-15,23(36)29-13-17-12-16(26)9-10-28-17)35-22-18(14-30-35)21-31-20(19-8-5-11-37-19)33-34(21)24(27)32-22/h2-12,14H,13H2,1H3,(H2,27,32)(H,29,36)/t25-/m1/s1.
What are the key properties of (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide?
(2R)-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-[(4-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 (2R)-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-[(4-fluoro-2-pyridinyl)methyl]-2-phenylpropanamide is sourced from PubChem (CID 151807595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).