[3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium

C26H29FN5O3+ — CID 123487194

IUPAC[3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium
SMILESCC12CN(C(=O)C3(O)CCC3)CCN1C(=O)c1cnc(C(=CC(=[NH2+])c3ccc(F)cc3)C3CC3)n12
InChIInChI=1S/C26H28FN5O3/c1-25-15-30(24(34)26(35)9-2-10-26)11-12-31(25)23(33)21-14-29-22(32(21)25)19(16-3-4-16)13-20(28)17-5-7-18(27)8-6-17/h5-8,13-14,16,28,35H,2-4,9-12,15H2,1H3/p+1
InChIKeyBWWATESODVRUMS-UHFFFAOYSA-O
MW478.55 g/mol
LogP0.95
Rot. Bonds5

About [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium

[3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium (PubChem CID 123487194) has the molecular formula C26H29FN5O3+ and a molecular weight of 478.55 g/mol. Its IUPAC name is [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium.

Molecular Properties

Compound Name[3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium
PubChem CID123487194
Molecular FormulaC26H29FN5O3+
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name[3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium
SMILESCC12CN(C(=O)C3(O)CCC3)CCN1C(=O)c1cnc(C(=CC(=[NH2+])c3ccc(F)cc3)C3CC3)n12
InChIInChI=1S/C26H28FN5O3/c1-25-15-30(24(34)26(35)9-2-10-26)11-12-31(25)23(33)21-14-29-22(32(21)25)19(16-3-4-16)13-20(28)17-5-7-18(27)8-6-17/h5-8,13-14,16,28,35H,2-4,9-12,15H2,1H3/p+1
InChIKeyBWWATESODVRUMS-UHFFFAOYSA-O
XLogP0.95
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium with MolForge

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Related Compounds

[(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
15-ethyl-13-(4-fluorophenyl)-4-(1-hydroxycyclobutanecarbonyl)-2-methyl-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
CID 123489117
(4-fluorophenyl)-[1-(spiro[3.5]nonane-7-carbonyl)piperidin-4-yl]methanone
CID 154877652
(E)-3-cyclohexyl-3-(4-fluorophenyl)prop-2-enoic acid
CID 51712108
[1-[(1R)-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 97154414
1-[1-(4-fluorophenyl)cyclobutanecarbonyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55810106
[2-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 42822398
[4-(6-fluoroquinazolin-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621615
[(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
[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-(1-hydroxycyclopentyl)methanone
CID 163304934
[(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
7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-methylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 169489883

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium?
The IUPAC name of [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium (CID 123487194) is [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium.
What is the SMILES notation for [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium?
The canonical SMILES for [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium is CC12CN(C(=O)C3(O)CCC3)CCN1C(=O)c1cnc(C(=CC(=[NH2+])c3ccc(F)cc3)C3CC3)n12.
What is the InChIKey of [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium?
The InChIKey is BWWATESODVRUMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28FN5O3/c1-25-15-30(24(34)26(35)9-2-10-26)11-12-31(25)23(33)21-14-29-22(32(21)25)19(16-3-4-16)13-20(28)17-5-7-18(27)8-6-17/h5-8,13-14,16,28,35H,2-4,9-12,15H2,1H3/p+1.
What are the key properties of [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium?
[3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium has a molecular weight of 478.55 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-(4-fluorophenyl)-3-[11-(1-hydroxycyclobutanecarbonyl)-1-methyl-7-oxo-2,4,8,11-tetrazatricyclo[6.4.0.02,6]dodeca-3,5-dien-3-yl]prop-2-enylidene]azanium is sourced from PubChem (CID 123487194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).