(5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C19H20ClF2N5O2 — CID 166657618

IUPAC(5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cc(Cl)c(F)cc1F)C(=O)N(C)CCC3
InChIInChI=1S/C19H20ClF2N5O2/c1-10-6-15-11(17-18(28)25(2)4-3-5-27(17)24-15)9-26(10)19(29)23-16-7-12(20)13(21)8-14(16)22/h7-8,10H,3-6,9H2,1-2H3,(H,23,29)/t10-/m1/s1
InChIKeyWCQDXEMVQAMKDJ-SNVBAGLBSA-N
MW423.85 g/mol
LogP3.27
Rot. Bonds1

About (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 166657618) has the molecular formula C19H20ClF2N5O2 and a molecular weight of 423.85 g/mol. Its IUPAC name is (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID166657618
Molecular FormulaC19H20ClF2N5O2
Molecular Weight423.85 g/mol
Exact Mass423.13
IUPAC Name(5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cc(Cl)c(F)cc1F)C(=O)N(C)CCC3
InChIInChI=1S/C19H20ClF2N5O2/c1-10-6-15-11(17-18(28)25(2)4-3-5-27(17)24-15)9-26(10)19(29)23-16-7-12(20)13(21)8-14(16)22/h7-8,10H,3-6,9H2,1-2H3,(H,23,29)/t10-/m1/s1
InChIKeyWCQDXEMVQAMKDJ-SNVBAGLBSA-N
XLogP3.27
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 166657618) is (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cc(Cl)c(F)cc1F)C(=O)N(C)CCC3.
What is the InChIKey of (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is WCQDXEMVQAMKDJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H20ClF2N5O2/c1-10-6-15-11(17-18(28)25(2)4-3-5-27(17)24-15)9-26(10)19(29)23-16-7-12(20)13(21)8-14(16)22/h7-8,10H,3-6,9H2,1-2H3,(H,23,29)/t10-/m1/s1.
What are the key properties of (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 423.85 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(5-chloro-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 166657618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).