4,4-dimethyl-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

C25H32BN3O — CID 159435437

IUPAC4,4-dimethyl-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
SMILESCC12CC3C[C@H](C1)C(C1=NN4CCC(C)(C)OB4c4cnc5c(c41)C=CC5)[C@@H](C3)C2
InChIInChI=1S/C25H32BN3O/c1-24(2)7-8-29-26(30-24)19-14-27-20-6-4-5-18(20)22(19)23(28-29)21-16-9-15-10-17(21)13-25(3,11-15)12-16/h4-5,14-17,21H,6-13H2,1-3H3/t15?,16-,17+,21?,25?
InChIKeyOXMJBOJPVJPMSV-GXWBDACFSA-N
MW401.36 g/mol
LogP4.03
Rot. Bonds1

About 4,4-dimethyl-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

4,4-dimethyl-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 159435437) has the molecular formula C25H32BN3O and a molecular weight of 401.36 g/mol. Its IUPAC name is 4,4-dimethyl-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 Name4,4-dimethyl-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 CID159435437
Molecular FormulaC25H32BN3O
Molecular Weight401.36 g/mol
Exact Mass401.26
IUPAC Name4,4-dimethyl-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
SMILESCC12CC3C[C@H](C1)C(C1=NN4CCC(C)(C)OB4c4cnc5c(c41)C=CC5)[C@@H](C3)C2
InChIInChI=1S/C25H32BN3O/c1-24(2)7-8-29-26(30-24)19-14-27-20-6-4-5-18(20)22(19)23(28-29)21-16-9-15-10-17(21)13-25(3,11-15)12-16/h4-5,14-17,21H,6-13H2,1-3H3/t15?,16-,17+,21?,25?
InChIKeyOXMJBOJPVJPMSV-GXWBDACFSA-N
XLogP4.03
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-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 4,4-dimethyl-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 4,4-dimethyl-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 159435437) is 4,4-dimethyl-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 4,4-dimethyl-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 4,4-dimethyl-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=NN4CCC(C)(C)OB4c4cnc5c(c41)C=CC5)[C@@H](C3)C2.
What is the InChIKey of 4,4-dimethyl-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 OXMJBOJPVJPMSV-GXWBDACFSA-N. The full InChI is InChI=1S/C25H32BN3O/c1-24(2)7-8-29-26(30-24)19-14-27-20-6-4-5-18(20)22(19)23(28-29)21-16-9-15-10-17(21)13-25(3,11-15)12-16/h4-5,14-17,21H,6-13H2,1-3H3/t15?,16-,17+,21?,25?.
What are the key properties of 4,4-dimethyl-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?
4,4-dimethyl-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 401.36 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-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 159435437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).