(E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one

C23H25F2N3O — CID 139432275

IUPAC(E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one
SMILESC/C(=C\N(C)C)C(=O)[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C23H25F2N3O/c1-13(12-28(4)5)21(29)23-10-9-15(22(23,2)3)14-11-18(26-27-20(14)23)19-16(24)7-6-8-17(19)25/h6-8,11-12,15H,9-10H2,1-5H3/b13-12+/t15-,23+/m0/s1
InChIKeySMGLINGZAMWZHH-DFRZLAMLSA-N
MW397.47 g/mol
LogP4.61
Rot. Bonds4

About (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one

(E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one (PubChem CID 139432275) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one
PubChem CID139432275
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name(E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one
SMILESC/C(=C\N(C)C)C(=O)[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C23H25F2N3O/c1-13(12-28(4)5)21(29)23-10-9-15(22(23,2)3)14-11-18(26-27-20(14)23)19-16(24)7-6-8-17(19)25/h6-8,11-12,15H,9-10H2,1-5H3/b13-12+/t15-,23+/m0/s1
InChIKeySMGLINGZAMWZHH-DFRZLAMLSA-N
XLogP4.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one with MolForge

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Related Compounds

2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
(1S,8S)-N-cyclobutyl-5-(2,6-difluorophenyl)-N,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 118044856
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402
(3,3-difluoroazetidin-1-yl)-[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 123616324
[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 118044528
[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 118044950
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone
CID 118044909
1-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]cyclopropane-1-carboxamide
CID 122683618
tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate
CID 118055580
N-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]acetamide
CID 135287244
N-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]acetamide
CID 135287681

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one (CID 139432275) is (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one is C/C(=C\N(C)C)C(=O)[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C.
What is the InChIKey of (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
The InChIKey is SMGLINGZAMWZHH-DFRZLAMLSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-13(12-28(4)5)21(29)23-10-9-15(22(23,2)3)14-11-18(26-27-20(14)23)19-16(24)7-6-8-17(19)25/h6-8,11-12,15H,9-10H2,1-5H3/b13-12+/t15-,23+/m0/s1.
What are the key properties of (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one?
(E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one has a molecular weight of 397.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-(dimethylamino)-2-methylprop-2-en-1-one is sourced from PubChem (CID 139432275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).