(3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide

C27H32N2O2 — CID 92768718

IUPAC(3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide
SMILESC[C@@H](CC(=O)N(C)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1)CC(C)(C)C
InChIInChI=1S/C27H32N2O2/c1-18(17-27(2,3)4)16-24(30)29(5)21-13-10-20(11-14-21)26-23-15-12-19-8-6-7-9-22(19)25(23)28-31-26/h6-11,13-14,18H,12,15-17H2,1-5H3/t18-/m0/s1
InChIKeyWLEPRLPJAGDFQW-SFHVURJKSA-N
MW416.57 g/mol
LogP6.53
Rot. Bonds5

About (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide

(3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide (PubChem CID 92768718) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide.

Molecular Properties

Compound Name(3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide
PubChem CID92768718
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name(3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide
SMILESC[C@@H](CC(=O)N(C)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1)CC(C)(C)C
InChIInChI=1S/C27H32N2O2/c1-18(17-27(2,3)4)16-24(30)29(5)21-13-10-20(11-14-21)26-23-15-12-19-8-6-7-9-22(19)25(23)28-31-26/h6-11,13-14,18H,12,15-17H2,1-5H3/t18-/m0/s1
InChIKeyWLEPRLPJAGDFQW-SFHVURJKSA-N
XLogP6.53
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide?
The IUPAC name of (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide (CID 92768718) is (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide.
What is the SMILES notation for (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide?
The canonical SMILES for (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide is C[C@@H](CC(=O)N(C)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1)CC(C)(C)C.
What is the InChIKey of (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide?
The InChIKey is WLEPRLPJAGDFQW-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-18(17-27(2,3)4)16-24(30)29(5)21-13-10-20(11-14-21)26-23-15-12-19-8-6-7-9-22(19)25(23)28-31-26/h6-11,13-14,18H,12,15-17H2,1-5H3/t18-/m0/s1.
What are the key properties of (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide?
(3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide has a molecular weight of 416.57 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide is sourced from PubChem (CID 92768718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).