6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one

C17H24N2O2 — CID 65018254

IUPAC6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNC(c1ccc2c(c1)NC(=O)CO2)C1CCCCCCC1
InChIInChI=1S/C17H24N2O2/c18-17(12-6-4-2-1-3-5-7-12)13-8-9-15-14(10-13)19-16(20)11-21-15/h8-10,12,17H,1-7,11,18H2,(H,19,20)
InChIKeyPKSWLVMZCDQTQN-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.38
Rot. Bonds2

About 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one

6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 65018254) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID65018254
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNC(c1ccc2c(c1)NC(=O)CO2)C1CCCCCCC1
InChIInChI=1S/C17H24N2O2/c18-17(12-6-4-2-1-3-5-7-12)13-8-9-15-14(10-13)19-16(20)11-21-15/h8-10,12,17H,1-7,11,18H2,(H,19,20)
InChIKeyPKSWLVMZCDQTQN-UHFFFAOYSA-N
XLogP3.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[amino(cyclopentyl)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82500531
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 62213203
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
1,3-benzodioxol-5-yl(cycloheptyl)methanamine
CID 82931380
cyclooctyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 65018205
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851248
6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
CID 79660883

Frequently Asked Questions

What is the IUPAC name of 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one (CID 65018254) is 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one is NC(c1ccc2c(c1)NC(=O)CO2)C1CCCCCCC1.
What is the InChIKey of 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PKSWLVMZCDQTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c18-17(12-6-4-2-1-3-5-7-12)13-8-9-15-14(10-13)19-16(20)11-21-15/h8-10,12,17H,1-7,11,18H2,(H,19,20).
What are the key properties of 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 288.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 65018254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).