3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol

C18H21NO2 — CID 42321377

IUPAC3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESCc1ccc2c(c1)CN(Cc1cccc(O)c1)C[C@H](C)O2
InChIInChI=1S/C18H21NO2/c1-13-6-7-18-16(8-13)12-19(10-14(2)21-18)11-15-4-3-5-17(20)9-15/h3-9,14,20H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyRHXBNXBKMXKYJP-AWEZNQCLSA-N
MW283.37 g/mol
LogP3.48
Rot. Bonds2

About 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol

3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (PubChem CID 42321377) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
PubChem CID42321377
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESCc1ccc2c(c1)CN(Cc1cccc(O)c1)C[C@H](C)O2
InChIInChI=1S/C18H21NO2/c1-13-6-7-18-16(8-13)12-19(10-14(2)21-18)11-15-4-3-5-17(20)9-15/h3-9,14,20H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyRHXBNXBKMXKYJP-AWEZNQCLSA-N
XLogP3.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
CID 45213701
(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42438630
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26317007
4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 46950064
3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide
CID 124749610
3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenol
CID 70461714
2-methoxy-4-[[(2S)-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 29214286
7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45199873
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42317934
3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The IUPAC name of 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (CID 42321377) is 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.
What is the SMILES notation for 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The canonical SMILES for 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is Cc1ccc2c(c1)CN(Cc1cccc(O)c1)C[C@H](C)O2.
What is the InChIKey of 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The InChIKey is RHXBNXBKMXKYJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-6-7-18-16(8-13)12-19(10-14(2)21-18)11-15-4-3-5-17(20)9-15/h3-9,14,20H,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol has a molecular weight of 283.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is sourced from PubChem (CID 42321377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).