6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine

C24H27NO — CID 86011389

IUPAC6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc(N2COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3C2)cc1
InChIInChI=1S/C24H27NO/c1-2-4-22(5-3-1)25-15-20-11-21(6-7-23(20)26-16-25)24-12-17-8-18(13-24)10-19(9-17)14-24/h1-7,11,17-19H,8-10,12-16H2
InChIKeyDTBHPRCSMFIXRY-UHFFFAOYSA-N
MW345.49 g/mol
LogP5.51
Rot. Bonds2

About 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine

6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 86011389) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine
PubChem CID86011389
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc(N2COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3C2)cc1
InChIInChI=1S/C24H27NO/c1-2-4-22(5-3-1)25-15-20-11-21(6-7-23(20)26-16-25)24-12-17-8-18(13-24)10-19(9-17)14-24/h1-7,11,17-19H,8-10,12-16H2
InChIKeyDTBHPRCSMFIXRY-UHFFFAOYSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine (CID 86011389) is 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine is c1ccc(N2COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3C2)cc1.
What is the InChIKey of 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is DTBHPRCSMFIXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO/c1-2-4-22(5-3-1)25-15-20-11-21(6-7-23(20)26-16-25)24-12-17-8-18(13-24)10-19(9-17)14-24/h1-7,11,17-19H,8-10,12-16H2.
What are the key properties of 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine?
6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 345.49 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 86011389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).