(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

C30H27N3O4 — CID 124822134

IUPAC(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
SMILESCCCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H27N3O4/c1-2-3-17-37-22-15-13-21(14-16-22)32-29(35)24-25(30(32)36)27(28(34)19-9-5-4-6-10-19)33-26(24)23-12-8-7-11-20(23)18-31-33/h4-16,18,24-27H,2-3,17H2,1H3/t24-,25+,26+,27+/m0/s1
InChIKeyOKDFPUBXLBCVDC-FICKONGGSA-N
MW493.56 g/mol
LogP4.63
Rot. Bonds7

About (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

(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 (PubChem CID 124822134) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124822134
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name(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
SMILESCCCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H27N3O4/c1-2-3-17-37-22-15-13-21(14-16-22)32-29(35)24-25(30(32)36)27(28(34)19-9-5-4-6-10-19)33-26(24)23-12-8-7-11-20(23)18-31-33/h4-16,18,24-27H,2-3,17H2,1H3/t24-,25+,26+,27+/m0/s1
InChIKeyOKDFPUBXLBCVDC-FICKONGGSA-N
XLogP4.63
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98452680
(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
(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,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
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
(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
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
(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
(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
(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
14-(4-methoxyphenyl)-13,15-dioxo-N-phenyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3940996
(1S,11R,12S,16S)-14-(2-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 98452677

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is OKDFPUBXLBCVDC-FICKONGGSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-2-3-17-37-22-15-13-21(14-16-22)32-29(35)24-25(30(32)36)27(28(34)19-9-5-4-6-10-19)33-26(24)23-12-8-7-11-20(23)18-31-33/h4-16,18,24-27H,2-3,17H2,1H3/t24-,25+,26+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124822134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).