(11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H21ClF4N6O3 — CID 145434714

About (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145434714) has the molecular formula C20H21ClF4N6O3 and a molecular weight of 504.87 g/mol. Its IUPAC name is (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 145434714
• Molecular Formula: C20H21ClF4N6O3
• Molecular Weight: 504.87 g/mol
• Exact Mass: 504.13
• IUPAC Name: (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: CN1O[C@H](CNCC(F)F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1F)CC3
• InChI: InChI=1S/C20H21ClF4N6O3/c1-29-19(32)18-11-9-30(20(33)27-14-3-2-12(22)16(21)17(14)25)5-4-13(11)28-31(18)8-10(34-29)6-26-7-15(23)24/h2-3,10,15,26H,4-9H2,1H3,(H,27,33)/t10-/m1/s1
• InChIKey: ZYPYPNLZXLWGFB-SNVBAGLBSA-N
• XLogP: 2.65
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.87
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145434714) is (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-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 (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1O[C@H](CNCC(F)F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1F)CC3.

What is the InChIKey of (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is ZYPYPNLZXLWGFB-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H21ClF4N6O3/c1-29-19(32)18-11-9-30(20(33)27-14-3-2-12(22)16(21)17(14)25)5-4-13(11)28-31(18)8-10(34-29)6-26-7-15(23)24/h2-3,10,15,26H,4-9H2,1H3,(H,27,33)/t10-/m1/s1.

What are the key properties of (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-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 504.87 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-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 145434714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).