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

C18H19ClFN5O2 — CID 145435055

IUPACN-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C18H19ClFN5O2/c1-23-6-2-7-25-16(17(23)26)12-10-24(8-5-15(12)22-25)18(27)21-11-3-4-14(20)13(19)9-11/h3-4,9H,2,5-8,10H2,1H3,(H,21,27)
InChIKeyIASARPXIYPGZKZ-UHFFFAOYSA-N
MW391.83 g/mol
LogP2.74
Rot. Bonds1

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

N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145435055) has the molecular formula C18H19ClFN5O2 and a molecular weight of 391.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145435055
Molecular FormulaC18H19ClFN5O2
Molecular Weight391.83 g/mol
Exact Mass391.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C18H19ClFN5O2/c1-23-6-2-7-25-16(17(23)26)12-10-24(8-5-15(12)22-25)18(27)21-11-3-4-14(20)13(19)9-11/h3-4,9H,2,5-8,10H2,1H3,(H,21,27)
InChIKeyIASARPXIYPGZKZ-UHFFFAOYSA-N
XLogP2.74
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145435055) is N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1CCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is IASARPXIYPGZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5O2/c1-23-6-2-7-25-16(17(23)26)12-10-24(8-5-15(12)22-25)18(27)21-11-3-4-14(20)13(19)9-11/h3-4,9H,2,5-8,10H2,1H3,(H,21,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 391.83 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145435055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).