(2-chloro-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

C23H19ClF3N3O2 — CID 146480699

IUPAC(2-chloro-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)c1Cl
InChIInChI=1S/C23H19ClF3N3O2/c1-29-22(11-8-15(25)20(27)16(26)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)24/h3-5,8-9,12,17H,6-7,10H2,1-2H3/t12-,17+/m0/s1
InChIKeyJLCJJJJLGWYSCV-YVEFUNNKSA-N
MW461.87 g/mol
LogP5.07
Rot. Bonds3

About (2-chloro-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-chloro-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 146480699) has the molecular formula C23H19ClF3N3O2 and a molecular weight of 461.87 g/mol. Its IUPAC name is (2-chloro-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-chloro-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 CID146480699
Molecular FormulaC23H19ClF3N3O2
Molecular Weight461.87 g/mol
Exact Mass461.11
IUPAC Name(2-chloro-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)c1Cl
InChIInChI=1S/C23H19ClF3N3O2/c1-29-22(11-8-15(25)20(27)16(26)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)24/h3-5,8-9,12,17H,6-7,10H2,1-2H3/t12-,17+/m0/s1
InChIKeyJLCJJJJLGWYSCV-YVEFUNNKSA-N
XLogP5.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.87
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chloro-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

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Related Compounds

US11597728, Example 39
CID 146455131
US11597728, Example 33
CID 146455183
US11597728, Example 389
CID 146480308
US11597728, Example 387
CID 146480314
US11597728, Example 388
CID 146480518
US11597728, Example 66
CID 168058519
US11597728, Example 157
CID 168058554
US11597728, Example 384
CID 168058681
US11597728, Example 385
CID 168058682
US11597728, Example 386
CID 168058683
N-[1-[3-chloro-5-[(7S)-6-(2-chloro-3-methoxybenzoyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]cyclopropyl]methanesulfonamide
CID 168934703
US20250059185, Example 2
CID 168934737

Frequently Asked Questions

What is the IUPAC name of (2-chloro-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-chloro-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 146480699) is (2-chloro-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-chloro-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-chloro-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)c1Cl.
What is the InChIKey of (2-chloro-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 JLCJJJJLGWYSCV-YVEFUNNKSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2/c1-29-22(11-8-15(25)20(27)16(26)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)24/h3-5,8-9,12,17H,6-7,10H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of (2-chloro-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-chloro-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 461.87 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-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 146480699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).