10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C16H15FN8OS — CID 174040992

IUPAC10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILES[H]/N=C/C(F)=C(N)Cn1ncc2c3sc(Cc4ccn[nH]4)nc3n(C)c2c1=O
InChIInChI=1S/C16H15FN8OS/c1-24-13-9(6-21-25(16(13)26)7-11(19)10(17)5-18)14-15(24)22-12(27-14)4-8-2-3-20-23-8/h2-3,5-6,18H,4,7,19H2,1H3,(H,20,23)/b11-10?,18-5+
InChIKeyPEPKBRMDZRWUIB-MEMHBOTMSA-N
MW386.42 g/mol
LogP1.45
Rot. Bonds5

About 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 174040992) has the molecular formula C16H15FN8OS and a molecular weight of 386.42 g/mol. Its IUPAC name is 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID174040992
Molecular FormulaC16H15FN8OS
Molecular Weight386.42 g/mol
Exact Mass386.11
IUPAC Name10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILES[H]/N=C/C(F)=C(N)Cn1ncc2c3sc(Cc4ccn[nH]4)nc3n(C)c2c1=O
InChIInChI=1S/C16H15FN8OS/c1-24-13-9(6-21-25(16(13)26)7-11(19)10(17)5-18)14-15(24)22-12(27-14)4-8-2-3-20-23-8/h2-3,5-6,18H,4,7,19H2,1H3,(H,20,23)/b11-10?,18-5+
InChIKeyPEPKBRMDZRWUIB-MEMHBOTMSA-N
XLogP1.45
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

3-amino-2-methanimidoyl-4-[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]but-2-enenitrile
CID 174041002
10-[2-amino-4,4,4-trifluoro-3-(methyliminomethyl)but-2-enyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174020805
10-[[4-(2-aminoprop-2-enyl)-1-methylpyrazol-3-yl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167570665
7-methyl-10-[(4-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 152829137
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 170028654
7-methyl-10-[(4-methylpyrimidin-2-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 157358774
7-methyl-10-[2-(6-methyl-2-pyridinyl)ethyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167570662
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 166834160
ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142530614
10-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 166834070
4-[[6-amino-4-[[1-methyl-3-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]pyrazol-4-yl]methyl]-2-pyridinyl]methyl]-7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158223
6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazole-5-carbaldehyde
CID 142530916

Frequently Asked Questions

What is the IUPAC name of 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 174040992) is 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is [H]/N=C/C(F)=C(N)Cn1ncc2c3sc(Cc4ccn[nH]4)nc3n(C)c2c1=O.
What is the InChIKey of 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is PEPKBRMDZRWUIB-MEMHBOTMSA-N. The full InChI is InChI=1S/C16H15FN8OS/c1-24-13-9(6-21-25(16(13)26)7-11(19)10(17)5-18)14-15(24)22-12(27-14)4-8-2-3-20-23-8/h2-3,5-6,18H,4,7,19H2,1H3,(H,20,23)/b11-10?,18-5+.
What are the key properties of 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 386.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-amino-3-fluoro-4-iminobut-2-enyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 174040992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).