[(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium

C24H29FN5O3+ — CID 144817828

IUPAC[(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium
SMILESCC(C)(C)C[C@H]1O[C@H]2CN(C(=O)c3cnc(/C=C\C(=[NH2+])c4ccc(F)cc4)[nH]3)CCN2C1=O
InChIInChI=1S/C24H28FN5O3/c1-24(2,3)12-19-23(32)30-11-10-29(14-21(30)33-19)22(31)18-13-27-20(28-18)9-8-17(26)15-4-6-16(25)7-5-15/h4-9,13,19,21,26H,10-12,14H2,1-3H3,(H,27,28)/p+1/b9-8-,26-17?/t19-,21+/m1/s1
InChIKeyYVCLOZNJCGSFHP-OBOFHQIYSA-O
MW454.53 g/mol
LogP1.26
Rot. Bonds5

About [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium

[(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium (PubChem CID 144817828) has the molecular formula C24H29FN5O3+ and a molecular weight of 454.53 g/mol. Its IUPAC name is [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium
PubChem CID144817828
Molecular FormulaC24H29FN5O3+
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name[(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium
SMILESCC(C)(C)C[C@H]1O[C@H]2CN(C(=O)c3cnc(/C=C\C(=[NH2+])c4ccc(F)cc4)[nH]3)CCN2C1=O
InChIInChI=1S/C24H28FN5O3/c1-24(2,3)12-19-23(32)30-11-10-29(14-21(30)33-19)22(31)18-13-27-20(28-18)9-8-17(26)15-4-6-16(25)7-5-15/h4-9,13,19,21,26H,10-12,14H2,1-3H3,(H,27,28)/p+1/b9-8-,26-17?/t19-,21+/m1/s1
InChIKeyYVCLOZNJCGSFHP-OBOFHQIYSA-O
XLogP1.26
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium with MolForge

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Related Compounds

7-[2-[(Z)-1-cyclopropyl-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-1H-imidazole-5-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 137035437
[(Z)-1-(4-fluorophenyl)-3-[5-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
CID 144817359
tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate
CID 137118073
[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
CID 144817309
[(Z)-3-[5-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)-4-methylpent-2-enylidene]azanium
CID 144817771
2-benzyl-7-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 123422117
(4-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535610
tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118023329
[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone
CID 137158332
(4-fluorophenyl)-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 172646152
(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99876631
6-[(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 124992802

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium?
The IUPAC name of [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium (CID 144817828) is [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium.
What is the SMILES notation for [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium?
The canonical SMILES for [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium is CC(C)(C)C[C@H]1O[C@H]2CN(C(=O)c3cnc(/C=C\C(=[NH2+])c4ccc(F)cc4)[nH]3)CCN2C1=O.
What is the InChIKey of [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium?
The InChIKey is YVCLOZNJCGSFHP-OBOFHQIYSA-O. The full InChI is InChI=1S/C24H28FN5O3/c1-24(2,3)12-19-23(32)30-11-10-29(14-21(30)33-19)22(31)18-13-27-20(28-18)9-8-17(26)15-4-6-16(25)7-5-15/h4-9,13,19,21,26H,10-12,14H2,1-3H3,(H,27,28)/p+1/b9-8-,26-17?/t19-,21+/m1/s1.
What are the key properties of [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium?
[(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium has a molecular weight of 454.53 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium is sourced from PubChem (CID 144817828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).