13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C21H21F2N7O3 — CID 163951397

IUPAC13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCC/N=C/C(=CN)N1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ncc3c21
InChIInChI=1S/C21H21F2N7O3/c1-4-25-8-12(6-24)30-18-11(7-26-20-13(18)9-27-28-20)10-29(21(30)31)19-16(22)14(32-2)5-15(33-3)17(19)23/h5-9H,4,10,24H2,1-3H3,(H,26,27,28)/b12-6?,25-8+
InChIKeyLPGOVRVEOPSAIV-VYNAAECESA-N
MW457.44 g/mol
LogP3.09
Rot. Bonds6

About 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 163951397) has the molecular formula C21H21F2N7O3 and a molecular weight of 457.44 g/mol. Its IUPAC name is 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID163951397
Molecular FormulaC21H21F2N7O3
Molecular Weight457.44 g/mol
Exact Mass457.17
IUPAC Name13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCC/N=C/C(=CN)N1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ncc3c21
InChIInChI=1S/C21H21F2N7O3/c1-4-25-8-12(6-24)30-18-11(7-26-20-13(18)9-27-28-20)10-29(21(30)31)19-16(22)14(32-2)5-15(33-3)17(19)23/h5-9H,4,10,24H2,1-3H3,(H,26,27,28)/b12-6?,25-8+
InChIKeyLPGOVRVEOPSAIV-VYNAAECESA-N
XLogP3.09
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 163951397) is 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CC/N=C/C(=CN)N1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ncc3c21.
What is the InChIKey of 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is LPGOVRVEOPSAIV-VYNAAECESA-N. The full InChI is InChI=1S/C21H21F2N7O3/c1-4-25-8-12(6-24)30-18-11(7-26-20-13(18)9-27-28-20)10-29(21(30)31)19-16(22)14(32-2)5-15(33-3)17(19)23/h5-9H,4,10,24H2,1-3H3,(H,26,27,28)/b12-6?,25-8+.
What are the key properties of 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 457.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-amino-3-ethyliminoprop-1-en-2-yl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 163951397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).