tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate

C24H27F2N5O3 — CID 177289092

IUPACtert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
SMILESCc1cc(-n2nc3c(c2-n2cc[nH]c2=O)[C@@H]2CCC([C@@H]3F)N2C(=O)OC(C)(C)C)cc(C)c1F
InChIInChI=1S/C24H27F2N5O3/c1-12-10-14(11-13(2)18(12)25)31-21(29-9-8-27-22(29)32)17-15-6-7-16(19(26)20(17)28-31)30(15)23(33)34-24(3,4)5/h8-11,15-16,19H,6-7H2,1-5H3,(H,27,32)/t15-,16?,19-/m0/s1
InChIKeyICSRSYKWKKMESL-QLYZIHHJSA-N
MW471.51 g/mol
LogP4.57
Rot. Bonds2

About tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate

tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate (PubChem CID 177289092) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
PubChem CID177289092
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Nametert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
SMILESCc1cc(-n2nc3c(c2-n2cc[nH]c2=O)[C@@H]2CCC([C@@H]3F)N2C(=O)OC(C)(C)C)cc(C)c1F
InChIInChI=1S/C24H27F2N5O3/c1-12-10-14(11-13(2)18(12)25)31-21(29-9-8-27-22(29)32)17-15-6-7-16(19(26)20(17)28-31)30(15)23(33)34-24(3,4)5/h8-11,15-16,19H,6-7H2,1-5H3,(H,27,32)/t15-,16?,19-/m0/s1
InChIKeyICSRSYKWKKMESL-QLYZIHHJSA-N
XLogP4.57
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate with MolForge

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Related Compounds

ethane;3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1H-imidazol-2-one
CID 142310140
tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
CID 177289059
tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 167350264
tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
CID 177288648
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
tert-butyl (4S)-2-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176735324
tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate
CID 177359394
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
CID 177288555
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
tert-butyl (4S)-3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 167152252
tert-butyl (4S)-3-azido-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176944939
tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 177289071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate?
The IUPAC name of tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate (CID 177289092) is tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate?
The canonical SMILES for tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate is Cc1cc(-n2nc3c(c2-n2cc[nH]c2=O)[C@@H]2CCC([C@@H]3F)N2C(=O)OC(C)(C)C)cc(C)c1F.
What is the InChIKey of tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate?
The InChIKey is ICSRSYKWKKMESL-QLYZIHHJSA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-12-10-14(11-13(2)18(12)25)31-21(29-9-8-27-22(29)32)17-15-6-7-16(19(26)20(17)28-31)30(15)23(33)34-24(3,4)5/h8-11,15-16,19H,6-7H2,1-5H3,(H,27,32)/t15-,16?,19-/m0/s1.
What are the key properties of tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate?
tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate is sourced from PubChem (CID 177289092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).