(1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

About (1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124803056) has the molecular formula C26H16Cl2FN3O3 and a molecular weight of 508.34 g/mol. Its IUPAC name is (1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name	(1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID	124803056
Molecular Formula	C26H16Cl2FN3O3
Molecular Weight	508.34 g/mol
Exact Mass	507.06
IUPAC Name	(1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILES	O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12
InChI	InChI=1S/C26H16Cl2FN3O3/c27-15-7-10-19(18(28)11-15)31-25(34)20-21(26(31)35)23(24(33)13-5-8-16(29)9-6-13)32-22(20)17-4-2-1-3-14(17)12-30-32/h1-12,20-23H/t20-,21-,22-,23+/m1/s1
InChIKey	XPWOMIFNBDIXNV-ODAXIHTASA-N
XLogP	4.89
TPSA	70.05 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.34
LogP ≤ 5	4.89
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,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124803056) is (1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[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,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12.

What is the InChIKey of (1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is XPWOMIFNBDIXNV-ODAXIHTASA-N. The full InChI is InChI=1S/C26H16Cl2FN3O3/c27-15-7-10-19(18(28)11-15)31-25(34)20-21(26(31)35)23(24(33)13-5-8-16(29)9-6-13)32-22(20)17-4-2-1-3-14(17)12-30-32/h1-12,20-23H/t20-,21-,22-,23+/m1/s1.

What are the key properties of (1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 508.34 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124803056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).