methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C23H25NO5 — CID 166798398

IUPACmethyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC(c1ccccc1)N(C(=O)C1CCOCC1)C2
InChIInChI=1S/C23H25NO5/c1-27-23(26)18-7-8-19-14-24(22(25)17-9-11-28-12-10-17)20(15-29-21(19)13-18)16-5-3-2-4-6-16/h2-8,13,17,20H,9-12,14-15H2,1H3
InChIKeyINHJSRDZWCXGRI-UHFFFAOYSA-N
MW395.45 g/mol
LogP3.36
Rot. Bonds3

About methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 166798398) has the molecular formula C23H25NO5 and a molecular weight of 395.45 g/mol. Its IUPAC name is methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID166798398
Molecular FormulaC23H25NO5
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Namemethyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC(c1ccccc1)N(C(=O)C1CCOCC1)C2
InChIInChI=1S/C23H25NO5/c1-27-23(26)18-7-8-19-14-24(22(25)17-9-11-28-12-10-17)20(15-29-21(19)13-18)16-5-3-2-4-6-16/h2-8,13,17,20H,9-12,14-15H2,1H3
InChIKeyINHJSRDZWCXGRI-UHFFFAOYSA-N
XLogP3.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 166798398) is methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OCC(c1ccccc1)N(C(=O)C1CCOCC1)C2.
What is the InChIKey of methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is INHJSRDZWCXGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-23(26)18-7-8-19-14-24(22(25)17-9-11-28-12-10-17)20(15-29-21(19)13-18)16-5-3-2-4-6-16/h2-8,13,17,20H,9-12,14-15H2,1H3.
What are the key properties of methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 395.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 166798398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).