(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C22H26BN3O4 — CID 138968894

IUPAC(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC=C1C2C=C[C@@H](n3c(=O)n(-c4ccccc4)c(=O)n32)[C@]1(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H26BN3O4/c1-14-16-12-13-17(22(14,6)23-29-20(2,3)21(4,5)30-23)26-19(28)24(18(27)25(16)26)15-10-8-7-9-11-15/h7-13,16-17H,1H2,2-6H3/t16?,17-,22-/m1/s1
InChIKeyVBSMPXQDCMGTGC-UVMRWNARSA-N
MW407.28 g/mol
LogP2.88
Rot. Bonds2

About (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 138968894) has the molecular formula C22H26BN3O4 and a molecular weight of 407.28 g/mol. Its IUPAC name is (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID138968894
Molecular FormulaC22H26BN3O4
Molecular Weight407.28 g/mol
Exact Mass407.20
IUPAC Name(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESC=C1C2C=C[C@@H](n3c(=O)n(-c4ccccc4)c(=O)n32)[C@]1(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H26BN3O4/c1-14-16-12-13-17(22(14,6)23-29-20(2,3)21(4,5)30-23)26-19(28)24(18(27)25(16)26)15-10-8-7-9-11-15/h7-13,16-17H,1H2,2-6H3/t16?,17-,22-/m1/s1
InChIKeyVBSMPXQDCMGTGC-UVMRWNARSA-N
XLogP2.88
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 138968894) is (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is C=C1C2C=C[C@@H](n3c(=O)n(-c4ccccc4)c(=O)n32)[C@]1(C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is VBSMPXQDCMGTGC-UVMRWNARSA-N. The full InChI is InChI=1S/C22H26BN3O4/c1-14-16-12-13-17(22(14,6)23-29-20(2,3)21(4,5)30-23)26-19(28)24(18(27)25(16)26)15-10-8-7-9-11-15/h7-13,16-17H,1H2,2-6H3/t16?,17-,22-/m1/s1.
What are the key properties of (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 407.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 138968894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).