(2,3-dimethoxyphenyl)-[(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

C24H22F3N3O3 — CID 146480518

IUPAC(2,3-dimethoxyphenyl)-[(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
SMILESCOc1cccc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c1OC
InChIInChI=1S/C24H22F3N3O3/c1-29-22(12-9-16(25)20(27)17(26)10-12)15-11-13-7-8-18(21(15)28-29)30(13)24(31)14-5-4-6-19(32-2)23(14)33-3/h4-6,9-10,13,18H,7-8,11H2,1-3H3/t13-,18+/m0/s1
InChIKeyJSWQAKAHMKOWGM-SCLBCKFNSA-N
MW457.45 g/mol
LogP4.42
Rot. Bonds4

About (2,3-dimethoxyphenyl)-[(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

(2,3-dimethoxyphenyl)-[(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 146480518) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[(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 Name(2,3-dimethoxyphenyl)-[(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 CID146480518
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(2,3-dimethoxyphenyl)-[(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
SMILESCOc1cccc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c1OC
InChIInChI=1S/C24H22F3N3O3/c1-29-22(12-9-16(25)20(27)17(26)10-12)15-11-13-7-8-18(21(15)28-29)30(13)24(31)14-5-4-6-19(32-2)23(14)33-3/h4-6,9-10,13,18H,7-8,11H2,1-3H3/t13-,18+/m0/s1
InChIKeyJSWQAKAHMKOWGM-SCLBCKFNSA-N
XLogP4.42
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[(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 (2,3-dimethoxyphenyl)-[(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 146480518) is (2,3-dimethoxyphenyl)-[(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 (2,3-dimethoxyphenyl)-[(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 (2,3-dimethoxyphenyl)-[(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 COc1cccc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[(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 JSWQAKAHMKOWGM-SCLBCKFNSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-29-22(12-9-16(25)20(27)17(26)10-12)15-11-13-7-8-18(21(15)28-29)30(13)24(31)14-5-4-6-19(32-2)23(14)33-3/h4-6,9-10,13,18H,7-8,11H2,1-3H3/t13-,18+/m0/s1.
What are the key properties of (2,3-dimethoxyphenyl)-[(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?
(2,3-dimethoxyphenyl)-[(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 457.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[(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 146480518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).