7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one

C17H24N2O2 — CID 46743664

IUPAC7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESCC1Oc2ccc(N)cc2CN(CC2CCCCC2)C1=O
InChIInChI=1S/C17H24N2O2/c1-12-17(20)19(10-13-5-3-2-4-6-13)11-14-9-15(18)7-8-16(14)21-12/h7-9,12-13H,2-6,10-11,18H2,1H3
InChIKeyPSZWGWCUYPFHSZ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.96
Rot. Bonds2

About 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one

7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one (PubChem CID 46743664) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one
PubChem CID46743664
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one
SMILESCC1Oc2ccc(N)cc2CN(CC2CCCCC2)C1=O
InChIInChI=1S/C17H24N2O2/c1-12-17(20)19(10-13-5-3-2-4-6-13)11-14-9-15(18)7-8-16(14)21-12/h7-9,12-13H,2-6,10-11,18H2,1H3
InChIKeyPSZWGWCUYPFHSZ-UHFFFAOYSA-N
XLogP2.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one (CID 46743664) is 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one is CC1Oc2ccc(N)cc2CN(CC2CCCCC2)C1=O.
What is the InChIKey of 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one?
The InChIKey is PSZWGWCUYPFHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-17(20)19(10-13-5-3-2-4-6-13)11-14-9-15(18)7-8-16(14)21-12/h7-9,12-13H,2-6,10-11,18H2,1H3.
What are the key properties of 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one?
7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one has a molecular weight of 288.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 46743664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).