14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one

C28H37BN2O3 — CID 174013370

IUPAC14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one
SMILESCB(Cc1ccccc1)NC1CC(C)N2C(=O)COc3ccccc3C3CCC(CC3)OCC12
InChIInChI=1S/C28H37BN2O3/c1-20-16-25(30-29(2)17-21-8-4-3-5-9-21)26-18-33-23-14-12-22(13-15-23)24-10-6-7-11-27(24)34-19-28(32)31(20)26/h3-11,20,22-23,25-26,30H,12-19H2,1-2H3
InChIKeyUZHZAQRPPJVQGR-UHFFFAOYSA-N
MW460.43 g/mol
LogP4.47
Rot. Bonds4

About 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one

14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one (PubChem CID 174013370) has the molecular formula C28H37BN2O3 and a molecular weight of 460.43 g/mol. Its IUPAC name is 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one.

Molecular Properties

Compound Name14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one
PubChem CID174013370
Molecular FormulaC28H37BN2O3
Molecular Weight460.43 g/mol
Exact Mass460.29
IUPAC Name14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one
SMILESCB(Cc1ccccc1)NC1CC(C)N2C(=O)COc3ccccc3C3CCC(CC3)OCC12
InChIInChI=1S/C28H37BN2O3/c1-20-16-25(30-29(2)17-21-8-4-3-5-9-21)26-18-33-23-14-12-22(13-15-23)24-10-6-7-11-27(24)34-19-28(32)31(20)26/h3-11,20,22-23,25-26,30H,12-19H2,1-2H3
InChIKeyUZHZAQRPPJVQGR-UHFFFAOYSA-N
XLogP4.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one?
The IUPAC name of 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one (CID 174013370) is 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one.
What is the SMILES notation for 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one?
The canonical SMILES for 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one is CB(Cc1ccccc1)NC1CC(C)N2C(=O)COc3ccccc3C3CCC(CC3)OCC12.
What is the InChIKey of 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one?
The InChIKey is UZHZAQRPPJVQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BN2O3/c1-20-16-25(30-29(2)17-21-8-4-3-5-9-21)26-18-33-23-14-12-22(13-15-23)24-10-6-7-11-27(24)34-19-28(32)31(20)26/h3-11,20,22-23,25-26,30H,12-19H2,1-2H3.
What are the key properties of 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one?
14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one has a molecular weight of 460.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[benzyl(methyl)boranyl]amino]-12-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-10-one is sourced from PubChem (CID 174013370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).