4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide

C20H22ClFN6O3 — CID 145434882

IUPAC4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide
SMILESCN(C)C(=O)C1CCn2nc3c(c2C(=O)N1)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C20H22ClFN6O3/c1-26(2)19(30)16-6-8-28-17(18(29)24-16)12-10-27(7-5-15(12)25-28)20(31)23-11-3-4-14(22)13(21)9-11/h3-4,9,16H,5-8,10H2,1-2H3,(H,23,31)(H,24,29)
InChIKeyPGVLSVQEXFQHFM-UHFFFAOYSA-N
MW448.89 g/mol
LogP1.86
Rot. Bonds2

About 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide

4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide (PubChem CID 145434882) has the molecular formula C20H22ClFN6O3 and a molecular weight of 448.89 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide
PubChem CID145434882
Molecular FormulaC20H22ClFN6O3
Molecular Weight448.89 g/mol
Exact Mass448.14
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide
SMILESCN(C)C(=O)C1CCn2nc3c(c2C(=O)N1)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C20H22ClFN6O3/c1-26(2)19(30)16-6-8-28-17(18(29)24-16)12-10-27(7-5-15(12)25-28)20(31)23-11-3-4-14(22)13(21)9-11/h3-4,9,16H,5-8,10H2,1-2H3,(H,23,31)(H,24,29)
InChIKeyPGVLSVQEXFQHFM-UHFFFAOYSA-N
XLogP1.86
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide with MolForge

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-11-N,11-N,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide
CID 145434818
N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435069
methyl 4-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
CID 145435046
N-(3-chloro-4-fluorophenyl)-11,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670656
12-[(3-chloro-4-fluorophenyl)carbamoyl]-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylic acid
CID 145434948
N-(3-chloro-4-fluorophenyl)-5-methyl-3,4,6,10,11,15-hexazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,4,11-tetraene-15-carboxamide
CID 155343549
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-piperidin-1-yl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435090
N-(3-chloro-4-fluorophenyl)-11-(1-hydroxybutyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434936
N-(3-chloro-4-fluorophenyl)-11-(3,3-difluoro-1-hydroxypropyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434861
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-[(2-oxopyrrolidin-1-yl)methyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434801
N-(3-chloro-4-fluorophenyl)-11-[(ethylsulfinylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434661
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-(5,5,5-trifluoro-3-oxopentyl)-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 159657103

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide (CID 145434882) is 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide is CN(C)C(=O)C1CCn2nc3c(c2C(=O)N1)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide?
The InChIKey is PGVLSVQEXFQHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O3/c1-26(2)19(30)16-6-8-28-17(18(29)24-16)12-10-27(7-5-15(12)25-28)20(31)23-11-3-4-14(22)13(21)9-11/h3-4,9,16H,5-8,10H2,1-2H3,(H,23,31)(H,24,29).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide?
4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide has a molecular weight of 448.89 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide is sourced from PubChem (CID 145434882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).