(5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C22H27BrFN5O3 — CID 153323915

About (5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 153323915) has the molecular formula C22H27BrFN5O3 and a molecular weight of 508.39 g/mol. Its IUPAC name is (5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-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,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 153323915
• Molecular Formula: C22H27BrFN5O3
• Molecular Weight: 508.39 g/mol
• Exact Mass: 507.13
• IUPAC Name: (5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: CC[C@@H](O)[C@@H]1CN(C)C(=O)c2c3c(nn2C1)C[C@@H](C)N(C(=O)Nc1ccc(F)c(Br)c1)C3
• InChI: InChI=1S/C22H27BrFN5O3/c1-4-19(30)13-9-27(3)21(31)20-15-11-28(12(2)7-18(15)26-29(20)10-13)22(32)25-14-5-6-17(24)16(23)8-14/h5-6,8,12-13,19,30H,4,7,9-11H2,1-3H3,(H,25,32)/t12-,13-,19-/m1/s1
• InChIKey: HJYJVZUHSSDQDS-VLXJIEOASA-N
• XLogP: 3.24
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-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,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 153323915) is (5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-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,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-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,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CC[C@@H](O)[C@@H]1CN(C)C(=O)c2c3c(nn2C1)C[C@@H](C)N(C(=O)Nc1ccc(F)c(Br)c1)C3.

What is the InChIKey of (5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is HJYJVZUHSSDQDS-VLXJIEOASA-N. The full InChI is InChI=1S/C22H27BrFN5O3/c1-4-19(30)13-9-27(3)21(31)20-15-11-28(12(2)7-18(15)26-29(20)10-13)22(32)25-14-5-6-17(24)16(23)8-14/h5-6,8,12-13,19,30H,4,7,9-11H2,1-3H3,(H,25,32)/t12-,13-,19-/m1/s1.

What are the key properties of (5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-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 508.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11R)-N-(3-bromo-4-fluorophenyl)-11-[(1R)-1-hydroxypropyl]-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 153323915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).