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

C21H16FN3O3 — CID 98206695

IUPAC(1S,11R,12S,16S)-11-acetyl-14-(4-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(=O)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21
InChIInChI=1S/C21H16FN3O3/c1-11(26)18-16-17(19-15-5-3-2-4-12(15)10-23-25(18)19)21(28)24(20(16)27)14-8-6-13(22)7-9-14/h2-10,16-19H,1H3/t16-,17-,18-,19+/m0/s1
InChIKeyTZLSRQVOUWGQAQ-CADBVGFASA-N
MW377.38 g/mol
LogP2.29
Rot. Bonds2

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

(1S,11R,12S,16S)-11-acetyl-14-(4-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98206695) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is (1S,11R,12S,16S)-11-acetyl-14-(4-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,11R,12S,16S)-11-acetyl-14-(4-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID98206695
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name(1S,11R,12S,16S)-11-acetyl-14-(4-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(=O)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21
InChIInChI=1S/C21H16FN3O3/c1-11(26)18-16-17(19-15-5-3-2-4-12(15)10-23-25(18)19)21(28)24(20(16)27)14-8-6-13(22)7-9-14/h2-10,16-19H,1H3/t16-,17-,18-,19+/m0/s1
InChIKeyTZLSRQVOUWGQAQ-CADBVGFASA-N
XLogP2.29
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,11R,12S,16S)-11-acetyl-14-(4-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

(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
N-(4-chlorophenyl)-14-(4-fluorophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3811635
(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
11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3587362
(1S,11S,12R,16R)-11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6579862
(1S,11R,12S,16R)-11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 11906403
(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
(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
(1R,11R,12S,16R)-11-(4-fluorobenzoyl)-14-(2-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6584260
(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,11R,12S,16R)-13,15-dioxo-N,14-diphenyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 27809273
(1S,11R,12R,16S)-11-benzoyl-14-(4-butoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124822134

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,16S)-11-acetyl-14-(4-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,11R,12S,16S)-11-acetyl-14-(4-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98206695) is (1S,11R,12S,16S)-11-acetyl-14-(4-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,11R,12S,16S)-11-acetyl-14-(4-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,11R,12S,16S)-11-acetyl-14-(4-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is CC(=O)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21.
What is the InChIKey of (1S,11R,12S,16S)-11-acetyl-14-(4-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is TZLSRQVOUWGQAQ-CADBVGFASA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-11(26)18-16-17(19-15-5-3-2-4-12(15)10-23-25(18)19)21(28)24(20(16)27)14-8-6-13(22)7-9-14/h2-10,16-19H,1H3/t16-,17-,18-,19+/m0/s1.
What are the key properties of (1S,11R,12S,16S)-11-acetyl-14-(4-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11R,12S,16S)-11-acetyl-14-(4-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 377.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12S,16S)-11-acetyl-14-(4-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 98206695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).