1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

C24H27F3N3O2- — CID 89186555

IUPAC1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1[C@H]2Cc3cc(N(C)[O-])c(NCc4ccccc4)cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C24H27F3N3O2/c1-15-20-11-17-12-21(29(3)32)19(28-14-16-7-5-4-6-8-16)13-18(17)23(15,2)9-10-30(20)22(31)24(25,26)27/h4-8,12-13,15,20,28H,9-11,14H2,1-3H3/q-1/t15-,20-,23-/m1/s1
InChIKeyWQCLVMVCSAPAPU-ZFUCPZCZSA-N
MW446.49 g/mol
LogP4.85
Rot. Bonds4

About 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (PubChem CID 89186555) has the molecular formula C24H27F3N3O2- and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
PubChem CID89186555
Molecular FormulaC24H27F3N3O2-
Molecular Weight446.49 g/mol
Exact Mass446.21
IUPAC Name1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1[C@H]2Cc3cc(N(C)[O-])c(NCc4ccccc4)cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C24H27F3N3O2/c1-15-20-11-17-12-21(29(3)32)19(28-14-16-7-5-4-6-8-16)13-18(17)23(15,2)9-10-30(20)22(31)24(25,26)27/h4-8,12-13,15,20,28H,9-11,14H2,1-3H3/q-1/t15-,20-,23-/m1/s1
InChIKeyWQCLVMVCSAPAPU-ZFUCPZCZSA-N
XLogP4.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (CID 89186555) is 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is C[C@@H]1[C@H]2Cc3cc(N(C)[O-])c(NCc4ccccc4)cc3[C@]1(C)CCN2C(=O)C(F)(F)F.
What is the InChIKey of 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The InChIKey is WQCLVMVCSAPAPU-ZFUCPZCZSA-N. The full InChI is InChI=1S/C24H27F3N3O2/c1-15-20-11-17-12-21(29(3)32)19(28-14-16-7-5-4-6-8-16)13-18(17)23(15,2)9-10-30(20)22(31)24(25,26)27/h4-8,12-13,15,20,28H,9-11,14H2,1-3H3/q-1/t15-,20-,23-/m1/s1.
What are the key properties of 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone has a molecular weight of 446.49 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 89186555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).