2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide

C22H25N3O4 — CID 135816254

IUPAC2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)/N=N/c1c(O)[nH]c2cc3c(cc12)OCCO3
InChIInChI=1S/C22H25N3O4/c26-19(11-22-8-12-3-13(9-22)5-14(4-12)10-22)24-25-20-15-6-17-18(29-2-1-28-17)7-16(15)23-21(20)27/h6-7,12-14,23,27H,1-5,8-11H2/b25-24+
InChIKeyQCCZLHVSWOJCCV-OCOZRVBESA-N
MW395.46 g/mol
LogP4.86
Rot. Bonds3

About 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide

2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide (PubChem CID 135816254) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide
PubChem CID135816254
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)/N=N/c1c(O)[nH]c2cc3c(cc12)OCCO3
InChIInChI=1S/C22H25N3O4/c26-19(11-22-8-12-3-13(9-22)5-14(4-12)10-22)24-25-20-15-6-17-18(29-2-1-28-17)7-16(15)23-21(20)27/h6-7,12-14,23,27H,1-5,8-11H2/b25-24+
InChIKeyQCCZLHVSWOJCCV-OCOZRVBESA-N
XLogP4.86
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide (CID 135816254) is 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)/N=N/c1c(O)[nH]c2cc3c(cc12)OCCO3.
What is the InChIKey of 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide?
The InChIKey is QCCZLHVSWOJCCV-OCOZRVBESA-N. The full InChI is InChI=1S/C22H25N3O4/c26-19(11-22-8-12-3-13(9-22)5-14(4-12)10-22)24-25-20-15-6-17-18(29-2-1-28-17)7-16(15)23-21(20)27/h6-7,12-14,23,27H,1-5,8-11H2/b25-24+.
What are the key properties of 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide?
2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide has a molecular weight of 395.46 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide is sourced from PubChem (CID 135816254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).