N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

C28H36ClFN6O5 — CID 67977140

IUPACN-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCCN(CC)CC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3cccc(Cl)c3F)c(O)c(=O)n1C2
InChIInChI=1S/C28H36ClFN6O5/c1-5-35(6-2)15-27-10-12-28(13-11-27,33-23(39)25(41)34(3)4)26-32-20(21(37)24(40)36(26)16-27)22(38)31-14-17-8-7-9-18(29)19(17)30/h7-9,37H,5-6,10-16H2,1-4H3,(H,31,38)(H,33,39)
InChIKeyVEUKYZQPHQUKFP-UHFFFAOYSA-N
MW591.08 g/mol
LogP1.99
Rot. Bonds8

About N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 67977140) has the molecular formula C28H36ClFN6O5 and a molecular weight of 591.08 g/mol. Its IUPAC name is N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
PubChem CID67977140
Molecular FormulaC28H36ClFN6O5
Molecular Weight591.08 g/mol
Exact Mass590.24
IUPAC NameN-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCCN(CC)CC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3cccc(Cl)c3F)c(O)c(=O)n1C2
InChIInChI=1S/C28H36ClFN6O5/c1-5-35(6-2)15-27-10-12-28(13-11-27,33-23(39)25(41)34(3)4)26-32-20(21(37)24(40)36(26)16-27)22(38)31-14-17-8-7-9-18(29)19(17)30/h7-9,37H,5-6,10-16H2,1-4H3,(H,31,38)(H,33,39)
InChIKeyVEUKYZQPHQUKFP-UHFFFAOYSA-N
XLogP1.99
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.08
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-pyrimidinone derivative, 20
CID 54712007
N'-(2-((4-Fluoro-3-methylbenzyl)carbamoyl)-3-hydroxy-4-oxo-6,7,8,9-tetrahydro-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl)-N,N-dimethylethanediamide
CID 54732971
N'-(2-((4-Fluorobenzyl)carbamoyl)-3-hydroxy-4-oxo-6,7,8,9-tetrahydro-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl)-N,N-dimethylethanediamide
CID 54747155
N'-(2-((3,4-Difluorobenzyl)carbamoyl)-3-hydroxy-4-oxo-6,7,8,9-tetrahydro-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl)-N,N-dimethylethanediamide
CID 57905175
N'-(2-((2,4-Difluorobenzyl)carbamoyl)-3-hydroxy-4-oxo-6,7,8,9-tetrahydro-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl)-N,N-dimethylethanediamide
CID 57905179
N'-(2-((3-Chloro-4-fluorobenzyl)carbamoyl)-3-hydroxy-4-oxo-6,7,8,9-tetrahydro-7,10-ethanopyrimido[1,2-a]azepin-10(4H)-yl)-N,N-dimethylethanediamide
CID 57905301
1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 162655737
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 162646755
1-[[2-[ethyl(methyl)amino]-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 162658864
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
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 162667986
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[(3-methyl-2-oxobutanoyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 57904825

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The IUPAC name of N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 67977140) is N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.
What is the SMILES notation for N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The canonical SMILES for N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is CCN(CC)CC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3cccc(Cl)c3F)c(O)c(=O)n1C2.
What is the InChIKey of N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The InChIKey is VEUKYZQPHQUKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O5/c1-5-35(6-2)15-27-10-12-28(13-11-27,33-23(39)25(41)34(3)4)26-32-20(21(37)24(40)36(26)16-27)22(38)31-14-17-8-7-9-18(29)19(17)30/h7-9,37H,5-6,10-16H2,1-4H3,(H,31,38)(H,33,39).
What are the key properties of N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 591.08 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-(diethylaminomethyl)-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 67977140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).