(4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one

C24H24Br2ClN3O3 — CID 163727105

About (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one

(4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 163727105) has the molecular formula C24H24Br2ClN3O3 and a molecular weight of 597.74 g/mol. Its IUPAC name is (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one
• PubChem CID: 163727105
• Molecular Formula: C24H24Br2ClN3O3
• Molecular Weight: 597.74 g/mol
• Exact Mass: 594.99
• IUPAC Name: (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one
• SMILES: O=C1N[C@@H](C(=O)N2CCCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CO1
• InChI: InChI=1S/C24H24Br2ClN3O3/c25-16-8-15-4-3-14-9-17(27)10-18(26)20(14)21(22(15)28-11-16)13-2-1-6-30(7-5-13)23(31)19-12-33-24(32)29-19/h8-11,13,19,21H,1-7,12H2,(H,29,32)/t13?,19-,21-/m1/s1
• InChIKey: KWNQMBBLCOUWKA-BTSGLNRLSA-N
• XLogP: 5.23
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one (CID 163727105) is (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one is O=C1N[C@@H](C(=O)N2CCCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CO1.

What is the InChIKey of (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one?

The InChIKey is KWNQMBBLCOUWKA-BTSGLNRLSA-N. The full InChI is InChI=1S/C24H24Br2ClN3O3/c25-16-8-15-4-3-14-9-17(27)10-18(26)20(14)21(22(15)28-11-16)13-2-1-6-30(7-5-13)23(31)19-12-33-24(32)29-19/h8-11,13,19,21H,1-7,12H2,(H,29,32)/t13?,19-,21-/m1/s1.

What are the key properties of (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one?

(4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 597.74 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]azepane-1-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 163727105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).