(1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H28F2N2O2 — CID 164699284

IUPAC(1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)Cc3cccc(F)c3F)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H28F2N2O2/c1-2-5-18-15-10-16(19-8-4-9-20(27)26(18)19)13-25(12-15)21(28)11-14-6-3-7-17(23)22(14)24/h3,6-7,15-16,18-19H,2,4-5,8-13H2,1H3/t15-,16+,18-,19-/m0/s1
InChIKeyLQGGEBQKUFGZRB-NBMJBFSESA-N
MW390.47 g/mol
LogP3.54
Rot. Bonds4

About (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164699284) has the molecular formula C22H28F2N2O2 and a molecular weight of 390.47 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164699284
Molecular FormulaC22H28F2N2O2
Molecular Weight390.47 g/mol
Exact Mass390.21
IUPAC Name(1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)Cc3cccc(F)c3F)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H28F2N2O2/c1-2-5-18-15-10-16(19-8-4-9-20(27)26(18)19)13-25(12-15)21(28)11-14-6-3-7-17(23)22(14)24/h3,6-7,15-16,18-19H,2,4-5,8-13H2,1H3/t15-,16+,18-,19-/m0/s1
InChIKeyLQGGEBQKUFGZRB-NBMJBFSESA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,8S,9S)-11-(6-aminopyridine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164696382
(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598772
(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598906
(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164700013
(1R,2S,8S,9S)-11-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163315532
(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163312845
(1R,2S,8S,9S)-11-(1,3-benzoxazol-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689966
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(4-fluoro-2-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412847
1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone
CID 91786878
2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
CID 131947333
2-(2,3-difluorophenyl)-1-(3-pyridin-4-ylazetidin-1-yl)ethanone
CID 56911803
(1R,2S,8S,9S)-8-benzyl-11-[2-(4-methylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165421424

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164699284) is (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)Cc3cccc(F)c3F)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is LQGGEBQKUFGZRB-NBMJBFSESA-N. The full InChI is InChI=1S/C22H28F2N2O2/c1-2-5-18-15-10-16(19-8-4-9-20(27)26(18)19)13-25(12-15)21(28)11-14-6-3-7-17(23)22(14)24/h3,6-7,15-16,18-19H,2,4-5,8-13H2,1H3/t15-,16+,18-,19-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 390.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164699284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).