[4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate

C26H32FN3O7S — CID 58063635

IUPAC[4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
SMILESCN(C(=O)OC(C)(C)C)C12CCC(Cn3c1nc(C(=O)CCc1ccc(F)cc1)c(OS(C)(=O)=O)c3=O)C2
InChIInChI=1S/C26H32FN3O7S/c1-25(2,3)36-24(33)29(4)26-13-12-17(14-26)15-30-22(32)21(37-38(5,34)35)20(28-23(26)30)19(31)11-8-16-6-9-18(27)10-7-16/h6-7,9-10,17H,8,11-15H2,1-5H3
InChIKeyHXRRBVVUBTYACR-UHFFFAOYSA-N
MW549.62 g/mol
LogP3.41
Rot. Bonds7

About [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate

[4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate (PubChem CID 58063635) has the molecular formula C26H32FN3O7S and a molecular weight of 549.62 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
PubChem CID58063635
Molecular FormulaC26H32FN3O7S
Molecular Weight549.62 g/mol
Exact Mass549.19
IUPAC Name[4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
SMILESCN(C(=O)OC(C)(C)C)C12CCC(Cn3c1nc(C(=O)CCc1ccc(F)cc1)c(OS(C)(=O)=O)c3=O)C2
InChIInChI=1S/C26H32FN3O7S/c1-25(2,3)36-24(33)29(4)26-13-12-17(14-26)15-30-22(32)21(37-38(5,34)35)20(28-23(26)30)19(31)11-8-16-6-9-18(27)10-7-16/h6-7,9-10,17H,8,11-15H2,1-5H3
InChIKeyHXRRBVVUBTYACR-UHFFFAOYSA-N
XLogP3.41
TPSA124.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate with MolForge

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Related Compounds

[1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
CID 58063660
[4-[(4-fluorophenyl)methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-5-yl] methanesulfonate
CID 86661452
N'-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 58063654
tert-butyl N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylcarbamate
CID 156539010
sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate
CID 161455824
tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 159138080
1-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 162667696
tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 142704845
2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide
CID 58476832
8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476803
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8,9-dimethyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476882
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
The IUPAC name of [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate (CID 58063635) is [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate.
What is the SMILES notation for [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
The canonical SMILES for [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate is CN(C(=O)OC(C)(C)C)C12CCC(Cn3c1nc(C(=O)CCc1ccc(F)cc1)c(OS(C)(=O)=O)c3=O)C2.
What is the InChIKey of [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
The InChIKey is HXRRBVVUBTYACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O7S/c1-25(2,3)36-24(33)29(4)26-13-12-17(14-26)15-30-22(32)21(37-38(5,34)35)20(28-23(26)30)19(31)11-8-16-6-9-18(27)10-7-16/h6-7,9-10,17H,8,11-15H2,1-5H3.
What are the key properties of [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
[4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate has a molecular weight of 549.62 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate is sourced from PubChem (CID 58063635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).