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

C25H20F3N5O — CID 146890594

IUPAC[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cncc2cccnc12
InChIInChI=1S/C25H20F3N5O/c1-32-24(14-8-18(26)21(28)19(27)9-14)16-10-15-5-2-6-20(23(16)31-32)33(15)25(34)17-12-29-11-13-4-3-7-30-22(13)17/h3-4,7-9,11-12,15,20H,2,5-6,10H2,1H3/t15-,20+/m0/s1
InChIKeySZMXEFYOAVKLSP-MGPUTAFESA-N
MW463.46 g/mol
LogP4.74
Rot. Bonds2

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

[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone (PubChem CID 146890594) has the molecular formula C25H20F3N5O and a molecular weight of 463.46 g/mol. Its IUPAC name is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone.

Molecular Properties

Compound Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone
PubChem CID146890594
Molecular FormulaC25H20F3N5O
Molecular Weight463.46 g/mol
Exact Mass463.16
IUPAC Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cncc2cccnc12
InChIInChI=1S/C25H20F3N5O/c1-32-24(14-8-18(26)21(28)19(27)9-14)16-10-15-5-2-6-20(23(16)31-32)33(15)25(34)17-12-29-11-13-4-3-7-30-22(13)17/h3-4,7-9,11-12,15,20H,2,5-6,10H2,1H3/t15-,20+/m0/s1
InChIKeySZMXEFYOAVKLSP-MGPUTAFESA-N
XLogP4.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone?
The IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone (CID 146890594) is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone.
What is the SMILES notation for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone?
The canonical SMILES for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cncc2cccnc12.
What is the InChIKey of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone?
The InChIKey is SZMXEFYOAVKLSP-MGPUTAFESA-N. The full InChI is InChI=1S/C25H20F3N5O/c1-32-24(14-8-18(26)21(28)19(27)9-14)16-10-15-5-2-6-20(23(16)31-32)33(15)25(34)17-12-29-11-13-4-3-7-30-22(13)17/h3-4,7-9,11-12,15,20H,2,5-6,10H2,1H3/t15-,20+/m0/s1.
What are the key properties of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone?
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone has a molecular weight of 463.46 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,6-naphthyridin-8-yl)methanone is sourced from PubChem (CID 146890594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).