methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol

C12H17NO3 — CID 145134038

IUPACmethoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol
SMILESCOC(O)c1ccc2c(c1)O[C@H](C)CNC2
InChIInChI=1S/C12H17NO3/c1-8-6-13-7-10-4-3-9(12(14)15-2)5-11(10)16-8/h3-5,8,12-14H,6-7H2,1-2H3/t8-,12?/m1/s1
InChIKeySNAQMMWNOSGXGR-SZSXPDSJSA-N
MW223.27 g/mol
LogP1.19
Rot. Bonds2

About methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol

methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol (PubChem CID 145134038) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol.

Molecular Properties

Compound Namemethoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol
PubChem CID145134038
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol
SMILESCOC(O)c1ccc2c(c1)O[C@H](C)CNC2
InChIInChI=1S/C12H17NO3/c1-8-6-13-7-10-4-3-9(12(14)15-2)5-11(10)16-8/h3-5,8,12-14H,6-7H2,1-2H3/t8-,12?/m1/s1
InChIKeySNAQMMWNOSGXGR-SZSXPDSJSA-N
XLogP1.19
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
CID 122440237
1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethanol
CID 135313148
1-(2-methyl-3,4-dihydro-2H-chromen-7-yl)ethanol
CID 117283229
6-[hydroxy(methoxy)methyl]-4H-chromen-3-one
CID 139371512
(2R)-5-iodo-2-methyl-2,3-dihydro-1-benzofuran
CID 176929787
1-[3-[hydroxy(methoxy)methyl]phenyl]ethanol
CID 174484304
(2S)-7,9-difluoro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 166099755
(3-methoxyphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 61081834
(1R)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 82758743
butanedioic acid;(2S)-N,2-dimethyl-N-propan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
CID 67280253
2-methyl-2,3-dihydro-1-benzofuran-6-ol
CID 21485134
(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-pyrrolidin-2-ylmethanol
CID 82341357

Frequently Asked Questions

What is the IUPAC name of methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol?
The IUPAC name of methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol (CID 145134038) is methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol.
What is the SMILES notation for methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol?
The canonical SMILES for methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol is COC(O)c1ccc2c(c1)O[C@H](C)CNC2.
What is the InChIKey of methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol?
The InChIKey is SNAQMMWNOSGXGR-SZSXPDSJSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-6-13-7-10-4-3-9(12(14)15-2)5-11(10)16-8/h3-5,8,12-14H,6-7H2,1-2H3/t8-,12?/m1/s1.
What are the key properties of methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol?
methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol has a molecular weight of 223.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl]methanol is sourced from PubChem (CID 145134038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).