[2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium

C11H16N3O2Y- — CID 59875495

IUPAC[2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium
SMILESCCNC1C=C(C)C=CN(CC([NH-])=O)C1=O.[Y]
InChIInChI=1S/C11H17N3O2.Y/c1-3-13-9-6-8(2)4-5-14(11(9)16)7-10(12)15;/h4-6,9,13H,3,7H2,1-2H3,(H2,12,15);/p-1
InChIKeyDWTFVPGBOGKHIQ-UHFFFAOYSA-M
MW311.17 g/mol
LogP0.84
Rot. Bonds4

About [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium

[2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium (PubChem CID 59875495) has the molecular formula C11H16N3O2Y- and a molecular weight of 311.17 g/mol. Its IUPAC name is [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium.

Molecular Properties

Compound Name[2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium
PubChem CID59875495
Molecular FormulaC11H16N3O2Y-
Molecular Weight311.17 g/mol
Exact Mass311.03
IUPAC Name[2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium
SMILESCCNC1C=C(C)C=CN(CC([NH-])=O)C1=O.[Y]
InChIInChI=1S/C11H17N3O2.Y/c1-3-13-9-6-8(2)4-5-14(11(9)16)7-10(12)15;/h4-6,9,13H,3,7H2,1-2H3,(H2,12,15);/p-1
InChIKeyDWTFVPGBOGKHIQ-UHFFFAOYSA-M
XLogP0.84
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium?
The IUPAC name of [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium (CID 59875495) is [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium.
What is the SMILES notation for [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium?
The canonical SMILES for [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium is CCNC1C=C(C)C=CN(CC([NH-])=O)C1=O.[Y].
What is the InChIKey of [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium?
The InChIKey is DWTFVPGBOGKHIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N3O2.Y/c1-3-13-9-6-8(2)4-5-14(11(9)16)7-10(12)15;/h4-6,9,13H,3,7H2,1-2H3,(H2,12,15);/p-1.
What are the key properties of [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium?
[2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium has a molecular weight of 311.17 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylamino)-5-methyl-2-oxo-3H-azepin-1-yl]acetyl]azanide;yttrium is sourced from PubChem (CID 59875495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).