5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine

C18H28N2O — CID 79867257

IUPAC5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine
SMILESCNC1C(CN2CCOc3ccccc3C2)CCC1(C)C
InChIInChI=1S/C18H28N2O/c1-18(2)9-8-15(17(18)19-3)13-20-10-11-21-16-7-5-4-6-14(16)12-20/h4-7,15,17,19H,8-13H2,1-3H3
InChIKeyKWZDSPQVJPKPKA-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.91
Rot. Bonds3

About 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine

5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine (PubChem CID 79867257) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine.

Molecular Properties

Compound Name5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine
PubChem CID79867257
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine
SMILESCNC1C(CN2CCOc3ccccc3C2)CCC1(C)C
InChIInChI=1S/C18H28N2O/c1-18(2)9-8-15(17(18)19-3)13-20-10-11-21-16-7-5-4-6-14(16)12-20/h4-7,15,17,19H,8-13H2,1-3H3
InChIKeyKWZDSPQVJPKPKA-UHFFFAOYSA-N
XLogP2.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine?
The IUPAC name of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine (CID 79867257) is 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine.
What is the SMILES notation for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine?
The canonical SMILES for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine is CNC1C(CN2CCOc3ccccc3C2)CCC1(C)C.
What is the InChIKey of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine?
The InChIKey is KWZDSPQVJPKPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-18(2)9-8-15(17(18)19-3)13-20-10-11-21-16-7-5-4-6-14(16)12-20/h4-7,15,17,19H,8-13H2,1-3H3.
What are the key properties of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine?
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine has a molecular weight of 288.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine is sourced from PubChem (CID 79867257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).