2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide

C23H30N6O2 — CID 131909625

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide
SMILESCc1nnn(C23CC4CC(CC(NC(=O)CN5CCOc6ccccc6C5)(C4)C2)C3)n1
InChIInChI=1S/C23H30N6O2/c1-16-25-27-29(26-16)23-11-17-8-18(12-23)10-22(9-17,15-23)24-21(30)14-28-6-7-31-20-5-3-2-4-19(20)13-28/h2-5,17-18H,6-15H2,1H3,(H,24,30)
InChIKeyBYKQUAXPQFZVFM-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.04
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide (PubChem CID 131909625) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide
PubChem CID131909625
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide
SMILESCc1nnn(C23CC4CC(CC(NC(=O)CN5CCOc6ccccc6C5)(C4)C2)C3)n1
InChIInChI=1S/C23H30N6O2/c1-16-25-27-29(26-16)23-11-17-8-18(12-23)10-22(9-17,15-23)24-21(30)14-28-6-7-31-20-5-3-2-4-19(20)13-28/h2-5,17-18H,6-15H2,1H3,(H,24,30)
InChIKeyBYKQUAXPQFZVFM-UHFFFAOYSA-N
XLogP2.04
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide (CID 131909625) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide is Cc1nnn(C23CC4CC(CC(NC(=O)CN5CCOc6ccccc6C5)(C4)C2)C3)n1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide?
The InChIKey is BYKQUAXPQFZVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-16-25-27-29(26-16)23-11-17-8-18(12-23)10-22(9-17,15-23)24-21(30)14-28-6-7-31-20-5-3-2-4-19(20)13-28/h2-5,17-18H,6-15H2,1H3,(H,24,30).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 131909625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).