(1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C26H25BrN2O3 — CID 41095513

IUPAC(1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C26H25BrN2O3/c1-14-9-10-18(17(27)13-14)29-24(31)19-20(25(29)32)22(23(30)26(2,3)4)28-12-11-15-7-5-6-8-16(15)21(19)28/h5-13,19-22H,1-4H3/t19-,20+,21-,22-/m0/s1
InChIKeyKYEUWQRVZZOKSC-LRSLUSHPSA-N
MW493.40 g/mol
LogP4.89
Rot. Bonds2

About (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 41095513) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID41095513
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC Name(1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C26H25BrN2O3/c1-14-9-10-18(17(27)13-14)29-24(31)19-20(25(29)32)22(23(30)26(2,3)4)28-12-11-15-7-5-6-8-16(15)21(19)28/h5-13,19-22H,1-4H3/t19-,20+,21-,22-/m0/s1
InChIKeyKYEUWQRVZZOKSC-LRSLUSHPSA-N
XLogP4.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[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,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98893991
14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3744749
11-(2,2-dimethylpropanoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3716811
(1S,11R,12S,16S)-14-(2,4-dimethoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 93010622
14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4638519
(1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6358477
11-(2,2-dimethylpropanoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4615834
(1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 2033749
14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3767036
(1R,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100848917
(1R,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100861624
methyl 2-[(1S,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]-4,5-dimethylthiophene-3-carboxylate
CID 41089228

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 41095513) is (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)C(C)(C)C)c(Br)c1.
What is the InChIKey of (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is KYEUWQRVZZOKSC-LRSLUSHPSA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-14-9-10-18(17(27)13-14)29-24(31)19-20(25(29)32)22(23(30)26(2,3)4)28-12-11-15-7-5-6-8-16(15)21(19)28/h5-13,19-22H,1-4H3/t19-,20+,21-,22-/m0/s1.
What are the key properties of (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 493.40 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 41095513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).