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

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

(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6357948) has the molecular formula C27H16Cl3FN2O3 and a molecular weight of 541.79 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-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)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID	6357948
Molecular Formula	C27H16Cl3FN2O3
Molecular Weight	541.79 g/mol
Exact Mass	540.02
IUPAC Name	(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILES	O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChI	InChI=1S/C27H16Cl3FN2O3/c28-14-5-7-17(18(29)11-14)25(34)24-22-21(23-16-4-2-1-3-13(16)9-10-32(23)24)26(35)33(27(22)36)15-6-8-20(31)19(30)12-15/h1-12,21-24H/t21-,22+,23+,24-/m0/s1
InChIKey	QXRMGEQCNVWPQQ-KEZOAJOQSA-N
XLogP	6.18
TPSA	57.69 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.79
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-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)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6357948) is (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-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)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-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)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.

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

The InChIKey is QXRMGEQCNVWPQQ-KEZOAJOQSA-N. The full InChI is InChI=1S/C27H16Cl3FN2O3/c28-14-5-7-17(18(29)11-14)25(34)24-22-21(23-16-4-2-1-3-13(16)9-10-32(23)24)26(35)33(27(22)36)15-6-8-20(31)19(30)12-15/h1-12,21-24H/t21-,22+,23+,24-/m0/s1.

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

(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 541.79 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 6357948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).