(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C26H17ClFN3O3 — CID 100856720

IUPAC(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C26H17ClFN3O3/c27-16-10-8-14(9-11-16)24(32)23-21-20(22-19-7-2-1-4-15(19)13-29-31(22)23)25(33)30(26(21)34)18-6-3-5-17(28)12-18/h1-13,20-23H/t20-,21-,22-,23+/m1/s1
InChIKeyKKXLQJYRPTZCGW-ODAXIHTASA-N
MW473.89 g/mol
LogP4.24
Rot. Bonds3

About (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 100856720) has the molecular formula C26H17ClFN3O3 and a molecular weight of 473.89 g/mol. Its IUPAC name is (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-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)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID100856720
Molecular FormulaC26H17ClFN3O3
Molecular Weight473.89 g/mol
Exact Mass473.09
IUPAC Name(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C26H17ClFN3O3/c27-16-10-8-14(9-11-16)24(32)23-21-20(22-19-7-2-1-4-15(19)13-29-31(22)23)25(33)30(26(21)34)18-6-3-5-17(28)12-18/h1-13,20-23H/t20-,21-,22-,23+/m1/s1
InChIKeyKKXLQJYRPTZCGW-ODAXIHTASA-N
XLogP4.24
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Related Compounds

11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3746148
(1S,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40817450
(1R,11S,12R,16R)-14-(3-fluorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124817067
(1R,11S,12R,16S)-11-benzoyl-14-(3-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100849428
(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98453855
(1R,11R,12S,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98148873
(1S,11S,12R,16R)-14-(3-bromophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124787982
(11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 12005737
(1S,11S,12R,16S)-11-acetyl-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7493907
(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
(1S,11R,12S,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 27858747
(1S,11R,12S,16R)-11-(4-fluorobenzoyl)-14-naphthalen-2-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 26892611

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-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)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 100856720) is (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-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)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-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)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12.
What is the InChIKey of (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is KKXLQJYRPTZCGW-ODAXIHTASA-N. The full InChI is InChI=1S/C26H17ClFN3O3/c27-16-10-8-14(9-11-16)24(32)23-21-20(22-19-7-2-1-4-15(19)13-29-31(22)23)25(33)30(26(21)34)18-6-3-5-17(28)12-18/h1-13,20-23H/t20-,21-,22-,23+/m1/s1.
What are the key properties of (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-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 473.89 g/mol, XLogP of 4.24, 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)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-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 100856720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).