methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen

C30H36FN7O5 — CID 145471669

IUPACmethyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)-n4ccnc4CO5)nc(/C(F)=C\N)n3)(CC1)CC2.[H][H].[H][H]
InChIInChI=1S/C30H32FN7O5.2H2/c1-42-28(41)30-7-4-29(5-8-30,6-9-30)17-35-27(40)21-13-20(36-25(37-21)19(31)14-32)26(39)34-15-18-2-3-23-22(12-18)38-11-10-33-24(38)16-43-23;;/h2-3,10-14H,4-9,15-17,32H2,1H3,(H,34,39)(H,35,40);2*1H/b19-14+;;
InChIKeyQAODGCCHDACQMM-ZWXFCGGNSA-N
MW593.66 g/mol
LogP3.45
Rot. Bonds8

About methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen

methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen (PubChem CID 145471669) has the molecular formula C30H36FN7O5 and a molecular weight of 593.66 g/mol. Its IUPAC name is methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen
PubChem CID145471669
Molecular FormulaC30H36FN7O5
Molecular Weight593.66 g/mol
Exact Mass593.28
IUPAC Namemethyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)-n4ccnc4CO5)nc(/C(F)=C\N)n3)(CC1)CC2.[H][H].[H][H]
InChIInChI=1S/C30H32FN7O5.2H2/c1-42-28(41)30-7-4-29(5-8-30,6-9-30)17-35-27(40)21-13-20(36-25(37-21)19(31)14-32)26(39)34-15-18-2-3-23-22(12-18)38-11-10-33-24(38)16-43-23;;/h2-3,10-14H,4-9,15-17,32H2,1H3,(H,34,39)(H,35,40);2*1H/b19-14+;;
InChIKeyQAODGCCHDACQMM-ZWXFCGGNSA-N
XLogP3.45
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 89242604
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59460882
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate
CID 59462232
6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
CID 160952040
methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59462092
4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 145471668
methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 145471649
4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917
7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588074
4H-imidazo[2,1-c][1,4]benzoxazin-8-amine
CID 22060202
5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587592
7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59462802

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen?
The IUPAC name of methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen (CID 145471669) is methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen?
The canonical SMILES for methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)-n4ccnc4CO5)nc(/C(F)=C\N)n3)(CC1)CC2.[H][H].[H][H].
What is the InChIKey of methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen?
The InChIKey is QAODGCCHDACQMM-ZWXFCGGNSA-N. The full InChI is InChI=1S/C30H32FN7O5.2H2/c1-42-28(41)30-7-4-29(5-8-30,6-9-30)17-35-27(40)21-13-20(36-25(37-21)19(31)14-32)26(39)34-15-18-2-3-23-22(12-18)38-11-10-33-24(38)16-43-23;;/h2-3,10-14H,4-9,15-17,32H2,1H3,(H,34,39)(H,35,40);2*1H/b19-14+;;.
What are the key properties of methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen?
methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen has a molecular weight of 593.66 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 145471669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).