(2-methyl-1,3-benzoxazol-6-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

C24H19F3N4O2 — CID 146480918

IUPAC(2-methyl-1,3-benzoxazol-6-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
SMILESCc1nc2ccc(C(=O)N3[C@H]4CC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc2o1
InChIInChI=1S/C24H19F3N4O2/c1-11-28-18-5-3-12(9-20(18)33-11)24(32)31-14-4-6-19(31)22-15(10-14)23(30(2)29-22)13-7-16(25)21(27)17(26)8-13/h3,5,7-9,14,19H,4,6,10H2,1-2H3/t14-,19+/m0/s1
InChIKeyPRCBZDOUVTWUHH-IFXJQAMLSA-N
MW452.44 g/mol
LogP4.86
Rot. Bonds2

About (2-methyl-1,3-benzoxazol-6-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

(2-methyl-1,3-benzoxazol-6-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 146480918) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-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 Name(2-methyl-1,3-benzoxazol-6-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 CID146480918
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name(2-methyl-1,3-benzoxazol-6-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
SMILESCc1nc2ccc(C(=O)N3[C@H]4CC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc2o1
InChIInChI=1S/C24H19F3N4O2/c1-11-28-18-5-3-12(9-20(18)33-11)24(32)31-14-4-6-19(31)22-15(10-14)23(30(2)29-22)13-7-16(25)21(27)17(26)8-13/h3,5,7-9,14,19H,4,6,10H2,1-2H3/t14-,19+/m0/s1
InChIKeyPRCBZDOUVTWUHH-IFXJQAMLSA-N
XLogP4.86
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.86
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-methyl-1,3-benzoxazol-6-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 (2-methyl-1,3-benzoxazol-6-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 146480918) is (2-methyl-1,3-benzoxazol-6-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 (2-methyl-1,3-benzoxazol-6-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 (2-methyl-1,3-benzoxazol-6-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 Cc1nc2ccc(C(=O)N3[C@H]4CC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-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 PRCBZDOUVTWUHH-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-11-28-18-5-3-12(9-20(18)33-11)24(32)31-14-4-6-19(31)22-15(10-14)23(30(2)29-22)13-7-16(25)21(27)17(26)8-13/h3,5,7-9,14,19H,4,6,10H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of (2-methyl-1,3-benzoxazol-6-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?
(2-methyl-1,3-benzoxazol-6-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 452.44 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-6-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 146480918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).