(5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H22BrF4N5O4 — CID 146657546

IUPAC(5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cc(Br)c(F)cc1F)C(=O)N(C)O[C@@H](COCC(F)F)C3
InChIInChI=1S/C21H22BrF4N5O4/c1-10-3-16-12(7-30(10)21(33)27-17-4-13(22)14(23)5-15(17)24)19-20(32)29(2)35-11(6-31(19)28-16)8-34-9-18(25)26/h4-5,10-11,18H,3,6-9H2,1-2H3,(H,27,33)/t10-,11-/m1/s1
InChIKeyIDUIHWPDGBNZNV-GHMZBOCLSA-N
MW564.33 g/mol
LogP3.57
Rot. Bonds5

About (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 146657546) has the molecular formula C21H22BrF4N5O4 and a molecular weight of 564.33 g/mol. Its IUPAC name is (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID146657546
Molecular FormulaC21H22BrF4N5O4
Molecular Weight564.33 g/mol
Exact Mass563.08
IUPAC Name(5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cc(Br)c(F)cc1F)C(=O)N(C)O[C@@H](COCC(F)F)C3
InChIInChI=1S/C21H22BrF4N5O4/c1-10-3-16-12(7-30(10)21(33)27-17-4-13(22)14(23)5-15(17)24)19-20(32)29(2)35-11(6-31(19)28-16)8-34-9-18(25)26/h4-5,10-11,18H,3,6-9H2,1-2H3,(H,27,33)/t10-,11-/m1/s1
InChIKeyIDUIHWPDGBNZNV-GHMZBOCLSA-N
XLogP3.57
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 146657546) is (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1cc(Br)c(F)cc1F)C(=O)N(C)O[C@@H](COCC(F)F)C3.
What is the InChIKey of (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is IDUIHWPDGBNZNV-GHMZBOCLSA-N. The full InChI is InChI=1S/C21H22BrF4N5O4/c1-10-3-16-12(7-30(10)21(33)27-17-4-13(22)14(23)5-15(17)24)19-20(32)29(2)35-11(6-31(19)28-16)8-34-9-18(25)26/h4-5,10-11,18H,3,6-9H2,1-2H3,(H,27,33)/t10-,11-/m1/s1.
What are the key properties of (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 564.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 146657546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).