(1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C22H16F3N3O3 — CID 40923118

IUPAC(1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESNC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)12-5-3-6-13(10-12)28-20(30)15-16(21(28)31)18(19(26)29)27-9-8-11-4-1-2-7-14(11)17(15)27/h1-10,15-18H,(H2,26,29)/t15-,16-,17-,18+/m0/s1
InChIKeyRESSSVYMVVHWDL-XLAORIBOSA-N
MW427.38 g/mol
LogP2.71
Rot. Bonds2

About (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 40923118) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

Compound Name(1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
PubChem CID40923118
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name(1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESNC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)12-5-3-6-13(10-12)28-20(30)15-16(21(28)31)18(19(26)29)27-9-8-11-4-1-2-7-14(11)17(15)27/h1-10,15-18H,(H2,26,29)/t15-,16-,17-,18+/m0/s1
InChIKeyRESSSVYMVVHWDL-XLAORIBOSA-N
XLogP2.71
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide with MolForge

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Related Compounds

(1S,11S,12R,16S)-11-acetyl-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6358003
(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 2014481
13,15-dioxo-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 5177392
14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3264118
(1R,11R,12S,16S)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 40599582
(1R,11R,12S,16S)-14-(3,5-dichlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 40893045
(1R,11S,12R,16R)-14-(3,5-dichlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124785258
(1R,11S,12R,16R)-14-(3-chlorophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124786642
(1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 2005084
(1R,11S,12R,16S)-14-naphthalen-2-yl-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 98380422
(1R,11S,12R,16R)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124784957
(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 6557509

Frequently Asked Questions

What is the IUPAC name of (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The IUPAC name of (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 40923118) is (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.
What is the SMILES notation for (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The canonical SMILES for (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is NC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The InChIKey is RESSSVYMVVHWDL-XLAORIBOSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c23-22(24,25)12-5-3-6-13(10-12)28-20(30)15-16(21(28)31)18(19(26)29)27-9-8-11-4-1-2-7-14(11)17(15)27/h1-10,15-18H,(H2,26,29)/t15-,16-,17-,18+/m0/s1.
What are the key properties of (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
(1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 427.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 40923118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).