7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one

C17H25NO3 — CID 82338610

IUPAC7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)CCN1C(=O)C(C(C)C)Oc2cc(CO)ccc21
InChIInChI=1S/C17H25NO3/c1-11(2)7-8-18-14-6-5-13(10-19)9-15(14)21-16(12(3)4)17(18)20/h5-6,9,11-12,16,19H,7-8,10H2,1-4H3
InChIKeyAVSOYMCHCFBIAX-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.97
Rot. Bonds5

About 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one

7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82338610) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82338610
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCC(C)CCN1C(=O)C(C(C)C)Oc2cc(CO)ccc21
InChIInChI=1S/C17H25NO3/c1-11(2)7-8-18-14-6-5-13(10-19)9-15(14)21-16(12(3)4)17(18)20/h5-6,9,11-12,16,19H,7-8,10H2,1-4H3
InChIKeyAVSOYMCHCFBIAX-UHFFFAOYSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338612
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014
2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338623
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101
4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82142332
7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one
CID 52983650
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 82338449
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338568
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82142593

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one (CID 82338610) is 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one is CC(C)CCN1C(=O)C(C(C)C)Oc2cc(CO)ccc21.
What is the InChIKey of 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is AVSOYMCHCFBIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(2)7-8-18-14-6-5-13(10-19)9-15(14)21-16(12(3)4)17(18)20/h5-6,9,11-12,16,19H,7-8,10H2,1-4H3.
What are the key properties of 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 291.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).