(1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole

C29H24N2O — CID 164680804

IUPAC(1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole
SMILESCN1OC(c2ccccc2)(c2ccccc2)c2[nH]c3ccccc3c2[C@@H]1c1ccccc1
InChIInChI=1S/C29H24N2O/c1-31-27(21-13-5-2-6-14-21)26-24-19-11-12-20-25(24)30-28(26)29(32-31,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-20,27,30H,1H3/t27-/m0/s1
InChIKeyARQAFIHTFKJLTA-MHZLTWQESA-N
MW416.52 g/mol
LogP6.43
Rot. Bonds3

About (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole

(1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole (PubChem CID 164680804) has the molecular formula C29H24N2O and a molecular weight of 416.52 g/mol. Its IUPAC name is (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole.

Molecular Properties

Compound Name(1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole
PubChem CID164680804
Molecular FormulaC29H24N2O
Molecular Weight416.52 g/mol
Exact Mass416.19
IUPAC Name(1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole
SMILESCN1OC(c2ccccc2)(c2ccccc2)c2[nH]c3ccccc3c2[C@@H]1c1ccccc1
InChIInChI=1S/C29H24N2O/c1-31-27(21-13-5-2-6-14-21)26-24-19-11-12-20-25(24)30-28(26)29(32-31,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-20,27,30H,1H3/t27-/m0/s1
InChIKeyARQAFIHTFKJLTA-MHZLTWQESA-N
XLogP6.43
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole?
The IUPAC name of (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole (CID 164680804) is (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole.
What is the SMILES notation for (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole?
The canonical SMILES for (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole is CN1OC(c2ccccc2)(c2ccccc2)c2[nH]c3ccccc3c2[C@@H]1c1ccccc1.
What is the InChIKey of (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole?
The InChIKey is ARQAFIHTFKJLTA-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24N2O/c1-31-27(21-13-5-2-6-14-21)26-24-19-11-12-20-25(24)30-28(26)29(32-31,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-20,27,30H,1H3/t27-/m0/s1.
What are the key properties of (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole?
(1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole has a molecular weight of 416.52 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole is sourced from PubChem (CID 164680804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).