(1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

About (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124822990) has the molecular formula C28H19BrCl2N2O4 and a molecular weight of 598.28 g/mol. Its IUPAC name is (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name	(1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID	124822990
Molecular Formula	C28H19BrCl2N2O4
Molecular Weight	598.28 g/mol
Exact Mass	595.99
IUPAC Name	(1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILES	COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1Br
InChI	InChI=1S/C28H19BrCl2N2O4/c1-37-21-9-6-15(12-18(21)29)26(34)25-23-22(24-17-5-3-2-4-14(17)10-11-32(24)25)27(35)33(28(23)36)20-8-7-16(30)13-19(20)31/h2-13,22-25H,1H3/t22-,23+,24-,25-/m0/s1
InChIKey	GGVADCOUSJVDDO-NDBXHCKUSA-N
XLogP	6.16
TPSA	66.92 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.28
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124822990) is (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1Br.

What is the InChIKey of (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is GGVADCOUSJVDDO-NDBXHCKUSA-N. The full InChI is InChI=1S/C28H19BrCl2N2O4/c1-37-21-9-6-15(12-18(21)29)26(34)25-23-22(24-17-5-3-2-4-14(17)10-11-32(24)25)27(35)33(28(23)36)20-8-7-16(30)13-19(20)31/h2-13,22-25H,1H3/t22-,23+,24-,25-/m0/s1.

What are the key properties of (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 598.28 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124822990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).