9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene

C23H28BN3O — CID 158287908

IUPAC9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene
SMILESCC12CC3C[C@H](C1)C(C1=NN4CCCOB4c4cnc5c(c41)C=CC5)[C@@H](C3)C2
InChIInChI=1S/C23H28BN3O/c1-23-10-14-8-15(11-23)20(16(9-14)12-23)22-21-17-4-2-5-19(17)25-13-18(21)24-27(26-22)6-3-7-28-24/h2,4,13-16,20H,3,5-12H2,1H3/t14?,15-,16+,20?,23?
InChIKeyAVOFWBPCPJERDK-NDEWWWAJSA-N
MW373.31 g/mol
LogP3.25
Rot. Bonds1

About 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene

9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene (PubChem CID 158287908) has the molecular formula C23H28BN3O and a molecular weight of 373.31 g/mol. Its IUPAC name is 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene.

Molecular Properties

Compound Name9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene
PubChem CID158287908
Molecular FormulaC23H28BN3O
Molecular Weight373.31 g/mol
Exact Mass373.23
IUPAC Name9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene
SMILESCC12CC3C[C@H](C1)C(C1=NN4CCCOB4c4cnc5c(c41)C=CC5)[C@@H](C3)C2
InChIInChI=1S/C23H28BN3O/c1-23-10-14-8-15(11-23)20(16(9-14)12-23)22-21-17-4-2-5-19(17)25-13-18(21)24-27(26-22)6-3-7-28-24/h2,4,13-16,20H,3,5-12H2,1H3/t14?,15-,16+,20?,23?
InChIKeyAVOFWBPCPJERDK-NDEWWWAJSA-N
XLogP3.25
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene?
The IUPAC name of 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene (CID 158287908) is 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene.
What is the SMILES notation for 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene?
The canonical SMILES for 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene is CC12CC3C[C@H](C1)C(C1=NN4CCCOB4c4cnc5c(c41)C=CC5)[C@@H](C3)C2.
What is the InChIKey of 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene?
The InChIKey is AVOFWBPCPJERDK-NDEWWWAJSA-N. The full InChI is InChI=1S/C23H28BN3O/c1-23-10-14-8-15(11-23)20(16(9-14)12-23)22-21-17-4-2-5-19(17)25-13-18(21)24-27(26-22)6-3-7-28-24/h2,4,13-16,20H,3,5-12H2,1H3/t14?,15-,16+,20?,23?.
What are the key properties of 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene?
9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene has a molecular weight of 373.31 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene is sourced from PubChem (CID 158287908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).