4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one

C22H21F3N8O2 — CID 176827440

IUPAC4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one
SMILESC[C@@H](Nc1ncnc2c1cc(N1CCOCCC1=O)c1nncn12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N8O2/c1-12(13-6-14(22(23,24)25)8-15(26)7-13)30-19-16-9-17(32-3-5-35-4-2-18(32)34)21-31-29-11-33(21)20(16)28-10-27-19/h6-12H,2-5,26H2,1H3,(H,27,28,30)/t12-/m1/s1
InChIKeyMDGRBZJBPHYZGV-GFCCVEGCSA-N
MW486.46 g/mol
LogP3.20
Rot. Bonds4

About 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one

4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one (PubChem CID 176827440) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one
PubChem CID176827440
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one
SMILESC[C@@H](Nc1ncnc2c1cc(N1CCOCCC1=O)c1nncn12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N8O2/c1-12(13-6-14(22(23,24)25)8-15(26)7-13)30-19-16-9-17(32-3-5-35-4-2-18(32)34)21-31-29-11-33(21)20(16)28-10-27-19/h6-12H,2-5,26H2,1H3,(H,27,28,30)/t12-/m1/s1
InChIKeyMDGRBZJBPHYZGV-GFCCVEGCSA-N
XLogP3.20
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one (CID 176827440) is 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one is C[C@@H](Nc1ncnc2c1cc(N1CCOCCC1=O)c1nncn12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one?
The InChIKey is MDGRBZJBPHYZGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-12(13-6-14(22(23,24)25)8-15(26)7-13)30-19-16-9-17(32-3-5-35-4-2-18(32)34)21-31-29-11-33(21)20(16)28-10-27-19/h6-12H,2-5,26H2,1H3,(H,27,28,30)/t12-/m1/s1.
What are the key properties of 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one?
4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one has a molecular weight of 486.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1,4-oxazepan-5-one is sourced from PubChem (CID 176827440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).