(10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C28H19BrClN3O6 — CID 100569026

About (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 100569026) has the molecular formula C28H19BrClN3O6 and a molecular weight of 608.83 g/mol. Its IUPAC name is (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 100569026
• Molecular Formula: C28H19BrClN3O6
• Molecular Weight: 608.83 g/mol
• Exact Mass: 607.01
• IUPAC Name: (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(Br)cc1)N1c3cc(Cl)ccc3C=C[C@H]21
• InChI: InChI=1S/C28H19BrClN3O6/c1-39-22-11-9-18(33(37)38)13-21(22)32-27(35)23-19-10-5-14-4-8-17(30)12-20(14)31(19)25(24(23)28(32)36)26(34)15-2-6-16(29)7-3-15/h2-13,19,23-25H,1H3/t19-,23+,24+,25-/m1/s1
• InChIKey: LZDUQVIBVQDPDJ-LJYZBVLISA-N
• XLogP: 5.29
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 100569026) is (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(Br)cc1)N1c3cc(Cl)ccc3C=C[C@H]21.

What is the InChIKey of (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is LZDUQVIBVQDPDJ-LJYZBVLISA-N. The full InChI is InChI=1S/C28H19BrClN3O6/c1-39-22-11-9-18(33(37)38)13-21(22)32-27(35)23-19-10-5-14-4-8-17(30)12-20(14)31(19)25(24(23)28(32)36)26(34)15-2-6-16(29)7-3-15/h2-13,19,23-25H,1H3/t19-,23+,24+,25-/m1/s1.

What are the key properties of (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 608.83 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R,15S,16R)-16-(4-bromobenzoyl)-4-chloro-13-(2-methoxy-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 100569026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).