(1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate

C21H24N4O6 — CID 123664849

IUPAC(1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate
SMILESCC(N)=NOC(=O)c1ccc2c(c1)C(=O)NC(CC(=O)OC(C)(C)C)c1onc(C)c1-2
InChIInChI=1S/C21H24N4O6/c1-10-17-13-7-6-12(20(28)31-25-11(2)22)8-14(13)19(27)23-15(18(17)30-24-10)9-16(26)29-21(3,4)5/h6-8,15H,9H2,1-5H3,(H2,22,25)(H,23,27)
InChIKeyPIBJTWAKOJXIKI-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.62
Rot. Bonds4

About (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate

(1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate (PubChem CID 123664849) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate.

Molecular Properties

Compound Name(1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate
PubChem CID123664849
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name(1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate
SMILESCC(N)=NOC(=O)c1ccc2c(c1)C(=O)NC(CC(=O)OC(C)(C)C)c1onc(C)c1-2
InChIInChI=1S/C21H24N4O6/c1-10-17-13-7-6-12(20(28)31-25-11(2)22)8-14(13)19(27)23-15(18(17)30-24-10)9-16(26)29-21(3,4)5/h6-8,15H,9H2,1-5H3,(H2,22,25)(H,23,27)
InChIKeyPIBJTWAKOJXIKI-UHFFFAOYSA-N
XLogP2.62
TPSA146.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate?
The IUPAC name of (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate (CID 123664849) is (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate.
What is the SMILES notation for (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate?
The canonical SMILES for (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate is CC(N)=NOC(=O)c1ccc2c(c1)C(=O)NC(CC(=O)OC(C)(C)C)c1onc(C)c1-2.
What is the InChIKey of (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate?
The InChIKey is PIBJTWAKOJXIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-10-17-13-7-6-12(20(28)31-25-11(2)22)8-14(13)19(27)23-15(18(17)30-24-10)9-16(26)29-21(3,4)5/h6-8,15H,9H2,1-5H3,(H2,22,25)(H,23,27).
What are the key properties of (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate?
(1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminoethylideneamino) 1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepine-8-carboxylate is sourced from PubChem (CID 123664849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).