(2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C18H19NO3 — CID 121271713

IUPAC(2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2ccc(O[C@@H](C)c3ccccc3)cc2O1
InChIInChI=1S/C18H19NO3/c1-12-10-18(20)19-16-9-8-15(11-17(16)21-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyPLRQHMFRIHVCMH-OLZOCXBDSA-N
MW297.35 g/mol
LogP3.94
Rot. Bonds3

About (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121271713) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121271713
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2ccc(O[C@@H](C)c3ccccc3)cc2O1
InChIInChI=1S/C18H19NO3/c1-12-10-18(20)19-16-9-8-15(11-17(16)21-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyPLRQHMFRIHVCMH-OLZOCXBDSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121271713) is (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2ccc(O[C@@H](C)c3ccccc3)cc2O1.
What is the InChIKey of (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is PLRQHMFRIHVCMH-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-10-18(20)19-16-9-8-15(11-17(16)21-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 297.35 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-8-[(1S)-1-phenylethoxy]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121271713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).