methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

C13H19NO4S — CID 161168898

IUPACmethyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCOC[C@@H]1COc2cc(C(=O)OC)ccc2CN1.S
InChIInChI=1S/C13H17NO4.H2S/c1-16-7-11-8-18-12-5-9(13(15)17-2)3-4-10(12)6-14-11;/h3-5,11,14H,6-8H2,1-2H3;1H2/t11-;/m1./s1
InChIKeyUQXNDCDDDDGVGL-RFVHGSKJSA-N
MW285.37 g/mol
LogP1.08
Rot. Bonds3

About methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (PubChem CID 161168898) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
PubChem CID161168898
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCOC[C@@H]1COc2cc(C(=O)OC)ccc2CN1.S
InChIInChI=1S/C13H17NO4.H2S/c1-16-7-11-8-18-12-5-9(13(15)17-2)3-4-10(12)6-14-11;/h3-5,11,14H,6-8H2,1-2H3;1H2/t11-;/m1./s1
InChIKeyUQXNDCDDDDGVGL-RFVHGSKJSA-N
XLogP1.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116
(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 157156652
methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 139393089
methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138578101
methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159055615
methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 141413895
3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122438022
(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158942323
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl 9-(methoxymethoxy)-6H-benzo[c]chromene-3-carboxylate
CID 171048762
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The IUPAC name of methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (CID 161168898) is methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.
What is the SMILES notation for methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The canonical SMILES for methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is COC[C@@H]1COc2cc(C(=O)OC)ccc2CN1.S.
What is the InChIKey of methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The InChIKey is UQXNDCDDDDGVGL-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H17NO4.H2S/c1-16-7-11-8-18-12-5-9(13(15)17-2)3-4-10(12)6-14-11;/h3-5,11,14H,6-8H2,1-2H3;1H2/t11-;/m1./s1.
What are the key properties of methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane has a molecular weight of 285.37 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is sourced from PubChem (CID 161168898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).