3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

C25H22F3N3O2 — CID 159007358

IUPAC3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CC[C@H]2N1C(=O)c1ccc2c(c1)COCC2
InChIInChI=1S/C25H22F3N3O2/c1-30-24(15-9-19(26)22(28)20(27)10-15)18-11-17-4-5-21(23(18)29-30)31(17)25(32)14-3-2-13-6-7-33-12-16(13)8-14/h2-3,8-10,17,21H,4-7,11-12H2,1H3/t17-,21+/m0/s1
InChIKeyJSBWLHLFMAMYPJ-LAUBAEHRSA-N
MW453.46 g/mol
LogP4.48
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (PubChem CID 159007358) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
PubChem CID159007358
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CC[C@H]2N1C(=O)c1ccc2c(c1)COCC2
InChIInChI=1S/C25H22F3N3O2/c1-30-24(15-9-19(26)22(28)20(27)10-15)18-11-17-4-5-21(23(18)29-30)31(17)25(32)14-3-2-13-6-7-33-12-16(13)8-14/h2-3,8-10,17,21H,4-7,11-12H2,1H3/t17-,21+/m0/s1
InChIKeyJSBWLHLFMAMYPJ-LAUBAEHRSA-N
XLogP4.48
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (CID 159007358) is 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CC[C@H]2N1C(=O)c1ccc2c(c1)COCC2.
What is the InChIKey of 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The InChIKey is JSBWLHLFMAMYPJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-30-24(15-9-19(26)22(28)20(27)10-15)18-11-17-4-5-21(23(18)29-30)31(17)25(32)14-3-2-13-6-7-33-12-16(13)8-14/h2-3,8-10,17,21H,4-7,11-12H2,1H3/t17-,21+/m0/s1.
What are the key properties of 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone has a molecular weight of 453.46 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-7-yl-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is sourced from PubChem (CID 159007358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).