6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one

C20H28BrFN2O2 — CID 10216599

IUPAC6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one
SMILESCCCCC1CCN(CCCN2C(=O)COc3c(F)cc(Br)cc32)CC1
InChIInChI=1S/C20H28BrFN2O2/c1-2-3-5-15-6-10-23(11-7-15)8-4-9-24-18-13-16(21)12-17(22)20(18)26-14-19(24)25/h12-13,15H,2-11,14H2,1H3
InChIKeyWCMRCVTYVJKGJP-UHFFFAOYSA-N
MW427.36 g/mol
LogP4.61
Rot. Bonds7

About 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one

6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one (PubChem CID 10216599) has the molecular formula C20H28BrFN2O2 and a molecular weight of 427.36 g/mol. Its IUPAC name is 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one
PubChem CID10216599
Molecular FormulaC20H28BrFN2O2
Molecular Weight427.36 g/mol
Exact Mass426.13
IUPAC Name6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one
SMILESCCCCC1CCN(CCCN2C(=O)COc3c(F)cc(Br)cc32)CC1
InChIInChI=1S/C20H28BrFN2O2/c1-2-3-5-15-6-10-23(11-7-15)8-4-9-24-18-13-16(21)12-17(22)20(18)26-14-19(24)25/h12-13,15H,2-11,14H2,1H3
InChIKeyWCMRCVTYVJKGJP-UHFFFAOYSA-N
XLogP4.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloropropyl)-6,8-difluoro-1,4-benzoxazin-3-one
CID 68908173
4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one
CID 68911253
4-butyl-1-octylpiperidine
CID 171570418
4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
4-(3-chloropropyl)-8-fluoro-1,4-benzoxazin-3-one
CID 68908006
3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one
CID 18626363
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-butyl-1-heptylpiperidine;formonitrile
CID 175849547
6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
CID 68908117
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one
CID 68913830

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one (CID 10216599) is 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one is CCCCC1CCN(CCCN2C(=O)COc3c(F)cc(Br)cc32)CC1.
What is the InChIKey of 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one?
The InChIKey is WCMRCVTYVJKGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrFN2O2/c1-2-3-5-15-6-10-23(11-7-15)8-4-9-24-18-13-16(21)12-17(22)20(18)26-14-19(24)25/h12-13,15H,2-11,14H2,1H3.
What are the key properties of 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one?
6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one has a molecular weight of 427.36 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 10216599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).