methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate

C22H22N2O3 — CID 58204347

IUPACmethyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCn1cc(-c3cccc(C(C)C)c3)nc1-2
InChIInChI=1S/C22H22N2O3/c1-14(2)15-5-4-6-16(11-15)19-13-24-9-10-27-20-12-17(22(25)26-3)7-8-18(20)21(24)23-19/h4-8,11-14H,9-10H2,1-3H3
InChIKeyMIRANJANEVNDFU-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.52
Rot. Bonds3

About methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate

methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate (PubChem CID 58204347) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate
PubChem CID58204347
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCn1cc(-c3cccc(C(C)C)c3)nc1-2
InChIInChI=1S/C22H22N2O3/c1-14(2)15-5-4-6-16(11-15)19-13-24-9-10-27-20-12-17(22(25)26-3)7-8-18(20)21(24)23-19/h4-8,11-14H,9-10H2,1-3H3
InChIKeyMIRANJANEVNDFU-UHFFFAOYSA-N
XLogP4.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate?
The IUPAC name of methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate (CID 58204347) is methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate.
What is the SMILES notation for methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate?
The canonical SMILES for methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate is COC(=O)c1ccc2c(c1)OCCn1cc(-c3cccc(C(C)C)c3)nc1-2.
What is the InChIKey of methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate?
The InChIKey is MIRANJANEVNDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14(2)15-5-4-6-16(11-15)19-13-24-9-10-27-20-12-17(22(25)26-3)7-8-18(20)21(24)23-19/h4-8,11-14H,9-10H2,1-3H3.
What are the key properties of methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate?
methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate is sourced from PubChem (CID 58204347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).