(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

C23H25F2N3O — CID 118044856

IUPAC(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
SMILESCN(C(=O)[C@]12CC[C@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C1CCC1
InChIInChI=1S/C23H25F2N3O/c1-22(2)15-10-11-23(22,21(29)28(3)13-6-4-7-13)20-14(15)12-18(26-27-20)19-16(24)8-5-9-17(19)25/h5,8-9,12-13,15H,4,6-7,10-11H2,1-3H3/t15-,23+/m1/s1
InChIKeyANPFGXHNYPIADX-CMJOXMDJSA-N
MW397.47 g/mol
LogP4.59
Rot. Bonds3

About (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

(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 (PubChem CID 118044856) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118044856
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name(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
SMILESCN(C(=O)[C@]12CC[C@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C1CCC1
InChIInChI=1S/C23H25F2N3O/c1-22(2)15-10-11-23(22,21(29)28(3)13-6-4-7-13)20-14(15)12-18(26-27-20)19-16(24)8-5-9-17(19)25/h5,8-9,12-13,15H,4,6-7,10-11H2,1-3H3/t15-,23+/m1/s1
InChIKeyANPFGXHNYPIADX-CMJOXMDJSA-N
XLogP4.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 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
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
(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
(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
(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140845490
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-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methyl-1,2-oxazole-5-carboxamide
CID 140851176

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)[C@]12CC[C@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C1CCC1.
What is the InChIKey of (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?
The InChIKey is ANPFGXHNYPIADX-CMJOXMDJSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-22(2)15-10-11-23(22,21(29)28(3)13-6-4-7-13)20-14(15)12-18(26-27-20)19-16(24)8-5-9-17(19)25/h5,8-9,12-13,15H,4,6-7,10-11H2,1-3H3/t15-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118044856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).