(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C29H26F3N7O2 — CID 118124591

IUPAC(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC/C(N)=N\Cc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C29H26F3N7O2/c1-17(33)34-15-26-35-14-25(41-26)19-5-3-7-21(13-19)36-28(40)39-22-10-11-38(16-22)24-9-8-23(37-27(24)39)18-4-2-6-20(12-18)29(30,31)32/h2-9,12-14,22H,10-11,15-16H2,1H3,(H2,33,34)(H,36,40)/t22-/m0/s1
InChIKeyVMUMVWGXKSAIFE-QFIPXVFZSA-N
MW561.57 g/mol
LogP5.93
Rot. Bonds5

About (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118124591) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118124591
Molecular FormulaC29H26F3N7O2
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC Name(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC/C(N)=N\Cc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1
InChIInChI=1S/C29H26F3N7O2/c1-17(33)34-15-26-35-14-25(41-26)19-5-3-7-21(13-19)36-28(40)39-22-10-11-38(16-22)24-9-8-23(37-27(24)39)18-4-2-6-20(12-18)29(30,31)32/h2-9,12-14,22H,10-11,15-16H2,1H3,(H2,33,34)(H,36,40)/t22-/m0/s1
InChIKeyVMUMVWGXKSAIFE-QFIPXVFZSA-N
XLogP5.93
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118124591) is (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C/C(N)=N\Cc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.
What is the InChIKey of (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is VMUMVWGXKSAIFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26F3N7O2/c1-17(33)34-15-26-35-14-25(41-26)19-5-3-7-21(13-19)36-28(40)39-22-10-11-38(16-22)24-9-8-23(37-27(24)39)18-4-2-6-20(12-18)29(30,31)32/h2-9,12-14,22H,10-11,15-16H2,1H3,(H2,33,34)(H,36,40)/t22-/m0/s1.
What are the key properties of (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 561.57 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118124591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).