2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide

C30H32F2N6O2 — CID 177288548

IUPAC2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)C[C@H]3CCCC[C@@H]4N3)c2=O)cc1F
InChIInChI=1S/C30H32F2N6O2/c1-17-12-22(13-18(2)28(17)32)38-29(27-24-7-5-4-6-20(34-24)15-25(27)35-38)37-11-10-36(30(37)40)21-9-8-19(23(31)16-21)14-26(39)33-3/h8-13,16,20,24,34H,4-7,14-15H2,1-3H3,(H,33,39)/t20-,24+/m1/s1
InChIKeyMIZJNBVOOOLXAC-YKSBVNFPSA-N
MW546.62 g/mol
LogP4.13
Rot. Bonds5

About 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide

2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide (PubChem CID 177288548) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide
PubChem CID177288548
Molecular FormulaC30H32F2N6O2
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC Name2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)C[C@H]3CCCC[C@@H]4N3)c2=O)cc1F
InChIInChI=1S/C30H32F2N6O2/c1-17-12-22(13-18(2)28(17)32)38-29(27-24-7-5-4-6-20(34-24)15-25(27)35-38)37-11-10-36(30(37)40)21-9-8-19(23(31)16-21)14-26(39)33-3/h8-13,16,20,24,34H,4-7,14-15H2,1-3H3,(H,33,39)/t20-,24+/m1/s1
InChIKeyMIZJNBVOOOLXAC-YKSBVNFPSA-N
XLogP4.13
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide with MolForge

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Related Compounds

1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177288991
1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one
CID 177288598
1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 176644884
1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177359011
6-[3-[(1S)-8-ethyl-4-(4-fluoro-3,5-dimethylphenyl)-13-methyl-4,5,12-triazatricyclo[6.3.2.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-1-methylindole-2,3-dione
CID 177358982
1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one
CID 177288914
1-[4-diethylphosphoryl-3-(methylamino)phenyl]-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
CID 164809719
1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one
CID 155768181
tert-butyl 3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 175380605
1-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)-3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
CID 176944959
tert-butyl (4S)-3-[3-(4-bromophenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 178056862
1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[4-(methylsulfonylmethyl)phenyl]imidazol-2-one
CID 170167264

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide?
The IUPAC name of 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide (CID 177288548) is 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)C[C@H]3CCCC[C@@H]4N3)c2=O)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide?
The InChIKey is MIZJNBVOOOLXAC-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c1-17-12-22(13-18(2)28(17)32)38-29(27-24-7-5-4-6-20(34-24)15-25(27)35-38)37-11-10-36(30(37)40)21-9-8-19(23(31)16-21)14-26(39)33-3/h8-13,16,20,24,34H,4-7,14-15H2,1-3H3,(H,33,39)/t20-,24+/m1/s1.
What are the key properties of 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide?
2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide has a molecular weight of 546.62 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,13-triazatricyclo[6.4.1.02,6]trideca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 177288548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).