(2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C25H21F3N4O2 — CID 146480435

IUPAC(2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1nc2ccc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc2o1
InChIInChI=1S/C25H21F3N4O2/c1-12-29-19-7-6-13(10-21(19)34-12)25(33)32-15-4-3-5-20(32)23-16(11-15)24(31(2)30-23)14-8-17(26)22(28)18(27)9-14/h6-10,15,20H,3-5,11H2,1-2H3/t15-,20+/m0/s1
InChIKeyQAQITVCEIGLGAB-MGPUTAFESA-N
MW466.46 g/mol
LogP5.25
Rot. Bonds2

About (2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

(2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146480435) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146480435
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1nc2ccc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cc2o1
InChIInChI=1S/C25H21F3N4O2/c1-12-29-19-7-6-13(10-21(19)34-12)25(33)32-15-4-3-5-20(32)23-16(11-15)24(31(2)30-23)14-8-17(26)22(28)18(27)9-14/h6-10,15,20H,3-5,11H2,1-2H3/t15-,20+/m0/s1
InChIKeyQAQITVCEIGLGAB-MGPUTAFESA-N
XLogP5.25
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.25
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)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146480435) is (2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cc1nc2ccc(C(=O)N3[C@H]4CCC[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)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is QAQITVCEIGLGAB-MGPUTAFESA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-12-29-19-7-6-13(10-21(19)34-12)25(33)32-15-4-3-5-20(32)23-16(11-15)24(31(2)30-23)14-8-17(26)22(28)18(27)9-14/h6-10,15,20H,3-5,11H2,1-2H3/t15-,20+/m0/s1.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(2-methyl-1,3-benzoxazol-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 466.46 g/mol, XLogP of 5.25, 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)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146480435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).