N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide

C23H26F2N4O — CID 145182884

IUPACN-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide
SMILESC/N=C(\C)C(=O)N[C@@H](C)[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C23H26F2N4O/c1-12(26-5)21(30)27-13(2)23-10-9-15(22(23,3)4)14-11-18(28-29-20(14)23)19-16(24)7-6-8-17(19)25/h6-8,11,13,15H,9-10H2,1-5H3,(H,27,30)/b26-12+/t13-,15-,23-/m0/s1
InChIKeyDLXDEHMXVVBTMR-BEUCKYEVSA-N
MW412.48 g/mol
LogP4.17
Rot. Bonds4

About N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide

N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide (PubChem CID 145182884) has the molecular formula C23H26F2N4O and a molecular weight of 412.48 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide
PubChem CID145182884
Molecular FormulaC23H26F2N4O
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC NameN-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide
SMILESC/N=C(\C)C(=O)N[C@@H](C)[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C23H26F2N4O/c1-12(26-5)21(30)27-13(2)23-10-9-15(22(23,3)4)14-11-18(28-29-20(14)23)19-16(24)7-6-8-17(19)25/h6-8,11,13,15H,9-10H2,1-5H3,(H,27,30)/b26-12+/t13-,15-,23-/m0/s1
InChIKeyDLXDEHMXVVBTMR-BEUCKYEVSA-N
XLogP4.17
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide with MolForge

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Related Compounds

(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
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
(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
1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate
CID 118044844
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-[1-[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-N-ethyl-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 134324691
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
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
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
(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
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]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-4-carboxamide
CID 135288447
(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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide?
The IUPAC name of N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide (CID 145182884) is N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide.
What is the SMILES notation for N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide?
The canonical SMILES for N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide is C/N=C(\C)C(=O)N[C@@H](C)[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C.
What is the InChIKey of N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide?
The InChIKey is DLXDEHMXVVBTMR-BEUCKYEVSA-N. The full InChI is InChI=1S/C23H26F2N4O/c1-12(26-5)21(30)27-13(2)23-10-9-15(22(23,3)4)14-11-18(28-29-20(14)23)19-16(24)7-6-8-17(19)25/h6-8,11,13,15H,9-10H2,1-5H3,(H,27,30)/b26-12+/t13-,15-,23-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide?
N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide has a molecular weight of 412.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide is sourced from PubChem (CID 145182884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).