[(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone

C23H21F2N3O2 — CID 146480314

IUPAC[(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cccc(F)c4F)c2C3)c1
InChIInChI=1S/C23H21F2N3O2/c1-27-22(16-7-4-8-18(24)20(16)25)17-12-14-9-10-19(21(17)26-27)28(14)23(29)13-5-3-6-15(11-13)30-2/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19+/m0/s1
InChIKeyFNIIHGHISCRGAY-IFXJQAMLSA-N
MW409.44 g/mol
LogP4.28
Rot. Bonds3

About [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone

[(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone (PubChem CID 146480314) has the molecular formula C23H21F2N3O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone
PubChem CID146480314
Molecular FormulaC23H21F2N3O2
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cccc(F)c4F)c2C3)c1
InChIInChI=1S/C23H21F2N3O2/c1-27-22(16-7-4-8-18(24)20(16)25)17-12-14-9-10-19(21(17)26-27)28(14)23(29)13-5-3-6-15(11-13)30-2/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19+/m0/s1
InChIKeyFNIIHGHISCRGAY-IFXJQAMLSA-N
XLogP4.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 47
CID 118061275
US9598423, Example 137
CID 118069229
US9598423, Example 280
CID 137554141

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone (CID 146480314) is [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cccc(F)c4F)c2C3)c1.
What is the InChIKey of [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone?
The InChIKey is FNIIHGHISCRGAY-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H21F2N3O2/c1-27-22(16-7-4-8-18(24)20(16)25)17-12-14-9-10-19(21(17)26-27)28(14)23(29)13-5-3-6-15(11-13)30-2/h3-8,11,14,19H,9-10,12H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone?
[(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone has a molecular weight of 409.44 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-5-(2,3-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 146480314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).