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

C28H23N3O3 — CID 124831231

IUPAC(1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H23N3O3/c1-2-30-27(33)22-23(28(30)34)25(31-24(22)21-11-7-6-10-20(21)16-29-31)26(32)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16,22-25H,2H2,1H3/t22-,23+,24-,25+/m0/s1
InChIKeyOGSVCVZBYHYNOJ-FQUZAXHOSA-N
MW449.51 g/mol
LogP3.93
Rot. Bonds4

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

(1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124831231) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID124831231
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name(1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H23N3O3/c1-2-30-27(33)22-23(28(30)34)25(31-24(22)21-11-7-6-10-20(21)16-29-31)26(32)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16,22-25H,2H2,1H3/t22-,23+,24-,25+/m0/s1
InChIKeyOGSVCVZBYHYNOJ-FQUZAXHOSA-N
XLogP3.93
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

(1R,11R,12R,16S)-11-benzoyl-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124831273
(1R,11R,12R,16S)-11-(4-chlorobenzoyl)-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124831879
14-ethyl-11-(4-nitrobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 90486682
(1R,11S,12R,16R)-11-(2-chlorobenzoyl)-14-ethyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98552457
(1S,11S,12R,16R)-14-ethyl-11-(3-nitrobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98129704
11-benzoyl-14-naphthalen-1-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3676410
(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
11-benzoyl-14-(2-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3846876
(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
(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
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(2-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124787578
(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

Frequently Asked Questions

What is the IUPAC name of (1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124831231) is (1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-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 (1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is OGSVCVZBYHYNOJ-FQUZAXHOSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-2-30-27(33)22-23(28(30)34)25(31-24(22)21-11-7-6-10-20(21)16-29-31)26(32)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16,22-25H,2H2,1H3/t22-,23+,24-,25+/m0/s1.
What are the key properties of (1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-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 449.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,12R,16S)-14-ethyl-11-(4-phenylbenzoyl)-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 124831231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).