(2-fluoro-3-methoxyphenyl)-[(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

C23H19F4N3O2 — CID 146480308

IUPAC(2-fluoro-3-methoxyphenyl)-[(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)c1F
InChIInChI=1S/C23H19F4N3O2/c1-29-22(11-8-15(24)20(27)16(25)9-11)14-10-12-6-7-17(21(14)28-29)30(12)23(31)13-4-3-5-18(32-2)19(13)26/h3-5,8-9,12,17H,6-7,10H2,1-2H3/t12-,17+/m0/s1
InChIKeyNXBLSVFRELOKOO-YVEFUNNKSA-N
MW445.42 g/mol
LogP4.55
Rot. Bonds3

About (2-fluoro-3-methoxyphenyl)-[(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-fluoro-3-methoxyphenyl)-[(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 146480308) has the molecular formula C23H19F4N3O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is (2-fluoro-3-methoxyphenyl)-[(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-fluoro-3-methoxyphenyl)-[(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 CID146480308
Molecular FormulaC23H19F4N3O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name(2-fluoro-3-methoxyphenyl)-[(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)c1F
InChIInChI=1S/C23H19F4N3O2/c1-29-22(11-8-15(24)20(27)16(25)9-11)14-10-12-6-7-17(21(14)28-29)30(12)23(31)13-4-3-5-18(32-2)19(13)26/h3-5,8-9,12,17H,6-7,10H2,1-2H3/t12-,17+/m0/s1
InChIKeyNXBLSVFRELOKOO-YVEFUNNKSA-N
XLogP4.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-fluoro-3-methoxyphenyl)-[(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

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

Launch Full Analysis

Related Compounds

2,5-Difluoro-N-{2-[2-(3-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}benzamide
CID 91892897
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methoxyphenyl)methanone
CID 155549742
2-(4-methoxyphenyl)-5-(2-phenylethyl)-7H-pyrazolo[1,5-a]pyrazine-4,6-dione
CID 56950521
5-benzyl-2-(4-methoxyphenyl)-7H-pyrazolo[1,5-a]pyrazine-4,6-dione
CID 57395379
(7R)-5-(4-fluorophenyl)-7-methyl-2-[(3-methylphenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 122190317
1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71532978
1-[1-[(2,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533024
1-[1-[1-(4-fluorophenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533026
1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533027
US9598423, Example 137
CID 118069229
US11597728, Example 39
CID 146455131
US11597728, Example 33
CID 146455183

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methoxyphenyl)-[(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-fluoro-3-methoxyphenyl)-[(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 146480308) is (2-fluoro-3-methoxyphenyl)-[(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-fluoro-3-methoxyphenyl)-[(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-fluoro-3-methoxyphenyl)-[(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)c1F.
What is the InChIKey of (2-fluoro-3-methoxyphenyl)-[(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 NXBLSVFRELOKOO-YVEFUNNKSA-N. The full InChI is InChI=1S/C23H19F4N3O2/c1-29-22(11-8-15(24)20(27)16(25)9-11)14-10-12-6-7-17(21(14)28-29)30(12)23(31)13-4-3-5-18(32-2)19(13)26/h3-5,8-9,12,17H,6-7,10H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of (2-fluoro-3-methoxyphenyl)-[(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-fluoro-3-methoxyphenyl)-[(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 445.42 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methoxyphenyl)-[(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 146480308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).