4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one

C25H28FN3O2 — CID 12992366

IUPAC4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C25H28FN3O2/c26-19-7-8-22-20(15-19)21(16-27-22)18-9-13-28(14-10-18)11-3-4-12-29-23-5-1-2-6-24(23)31-17-25(29)30/h1-2,5-8,15-16,18,27H,3-4,9-14,17H2
InChIKeySHOFJJYJPCUKIL-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.69
Rot. Bonds6

About 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one

4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one (PubChem CID 12992366) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
PubChem CID12992366
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C25H28FN3O2/c26-19-7-8-22-20(15-19)21(16-27-22)18-9-13-28(14-10-18)11-3-4-12-29-23-5-1-2-6-24(23)31-17-25(29)30/h1-2,5-8,15-16,18,27H,3-4,9-14,17H2
InChIKeySHOFJJYJPCUKIL-UHFFFAOYSA-N
XLogP4.69
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-1-one
CID 22483998
3-(5-fluoro-1H-indol-3-yl)-1-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 155535386
6-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10023495
1-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-3-(5-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 155562519
3-(5-fluoro-1H-indol-3-yl)-1-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrrolidine-2,5-dione
CID 155524228
4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1-oxido-1,2,3,4-tetrahydroquinolin-1-ium
CID 23030999
4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 24803652
N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 24802834
methyl 2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoate
CID 24803495
2-(5-fluoro-1H-indol-3-yl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 67623901
6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid
CID 142698764

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one (CID 12992366) is 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one?
The InChIKey is SHOFJJYJPCUKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c26-19-7-8-22-20(15-19)21(16-27-22)18-9-13-28(14-10-18)11-3-4-12-29-23-5-1-2-6-24(23)31-17-25(29)30/h1-2,5-8,15-16,18,27H,3-4,9-14,17H2.
What are the key properties of 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one?
4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one has a molecular weight of 421.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 12992366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).