methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate

C17H19ClN2O4 — CID 90355777

IUPACmethyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2)n2c1CCO[C@H](C)C2
InChIInChI=1S/C17H19ClN2O4/c1-10-9-20-13(6-7-24-10)15(17(21)23-3)19-16(20)11-4-5-12(18)14(8-11)22-2/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m1/s1
InChIKeyIOBIIYSAYWSLJI-SNVBAGLBSA-N
MW350.80 g/mol
LogP2.96
Rot. Bonds3

About methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate

methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (PubChem CID 90355777) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
PubChem CID90355777
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Namemethyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2)n2c1CCO[C@H](C)C2
InChIInChI=1S/C17H19ClN2O4/c1-10-9-20-13(6-7-24-10)15(17(21)23-3)19-16(20)11-4-5-12(18)14(8-11)22-2/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m1/s1
InChIKeyIOBIIYSAYWSLJI-SNVBAGLBSA-N
XLogP2.96
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
CID 90354400
methyl (6R)-3-(4-ethyl-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
CID 90355000
methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
CID 90354897
methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
CID 118878481
(6R)-3-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 78320251
(6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90355551
1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90354726
1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane
CID 144691166
4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
CID 140703901
(6R)-3-(3,4-dichlorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636294
3-(4-chloro-3-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 122580906
(6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636371

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The IUPAC name of methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate (CID 90355777) is methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate.
What is the SMILES notation for methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The canonical SMILES for methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(OC)c2)n2c1CCO[C@H](C)C2.
What is the InChIKey of methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
The InChIKey is IOBIIYSAYWSLJI-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-10-9-20-13(6-7-24-10)15(17(21)23-3)19-16(20)11-4-5-12(18)14(8-11)22-2/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate?
methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate has a molecular weight of 350.80 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate is sourced from PubChem (CID 90355777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).