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

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

(1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98457255) has the molecular formula C28H20Br2N2O4 and a molecular weight of 608.29 g/mol. Its IUPAC name is (1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name	(1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID	98457255
Molecular Formula	C28H20Br2N2O4
Molecular Weight	608.29 g/mol
Exact Mass	605.98
IUPAC Name	(1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-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(Br)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1Br
InChI	InChI=1S/C28H20Br2N2O4/c1-36-21-11-6-16(14-20(21)30)26(33)25-23-22(24-19-5-3-2-4-15(19)12-13-31(24)25)27(34)32(28(23)35)18-9-7-17(29)8-10-18/h2-14,22-25H,1H3/t22-,23+,24+,25-/m0/s1
InChIKey	NZTUAYABZGFKFQ-LIONHTAISA-N
XLogP	5.62
TPSA	66.92 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.29
LogP ≤ 5	5.62
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 (1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98457255) is (1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-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 (1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-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(Br)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1Br.

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

The InChIKey is NZTUAYABZGFKFQ-LIONHTAISA-N. The full InChI is InChI=1S/C28H20Br2N2O4/c1-36-21-11-6-16(14-20(21)30)26(33)25-23-22(24-19-5-3-2-4-15(19)12-13-31(24)25)27(34)32(28(23)35)18-9-7-17(29)8-10-18/h2-14,22-25H,1H3/t22-,23+,24+,25-/m0/s1.

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

(1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 608.29 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(4-bromophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98457255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).