[7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone

C25H29F3N6O3 — CID 166476534

IUPAC[7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(NCc4cc(N)cc(C(F)(F)F)c4C)nc4ncc(C)n4c3C2)CCOCC1
InChIInChI=1S/C25H29F3N6O3/c1-14-10-31-23-32-21(30-11-16-8-17(29)9-19(15(16)2)25(26,27)28)18-12-33(13-20(18)34(14)23)22(35)24(36-3)4-6-37-7-5-24/h8-10H,4-7,11-13,29H2,1-3H3,(H,30,31,32)
InChIKeyIVJYNXLOWZGZOM-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.60
Rot. Bonds5

About [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone

[7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 166476534) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

Compound Name[7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone
PubChem CID166476534
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name[7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(NCc4cc(N)cc(C(F)(F)F)c4C)nc4ncc(C)n4c3C2)CCOCC1
InChIInChI=1S/C25H29F3N6O3/c1-14-10-31-23-32-21(30-11-16-8-17(29)9-19(15(16)2)25(26,27)28)18-12-33(13-20(18)34(14)23)22(35)24(36-3)4-6-37-7-5-24/h8-10H,4-7,11-13,29H2,1-3H3,(H,30,31,32)
InChIKeyIVJYNXLOWZGZOM-UHFFFAOYSA-N
XLogP3.60
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone?
The IUPAC name of [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone (CID 166476534) is [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone.
What is the SMILES notation for [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone?
The canonical SMILES for [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3c(NCc4cc(N)cc(C(F)(F)F)c4C)nc4ncc(C)n4c3C2)CCOCC1.
What is the InChIKey of [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone?
The InChIKey is IVJYNXLOWZGZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-14-10-31-23-32-21(30-11-16-8-17(29)9-19(15(16)2)25(26,27)28)18-12-33(13-20(18)34(14)23)22(35)24(36-3)4-6-37-7-5-24/h8-10H,4-7,11-13,29H2,1-3H3,(H,30,31,32).
What are the key properties of [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone?
[7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 518.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[5-amino-2-methyl-3-(trifluoromethyl)phenyl]methylamino]-12-methyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 166476534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).