6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C21H21FN2O3 — CID 138688204

IUPAC6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(Cc4cccc(F)c4)CC3)cc2N1
InChIInChI=1S/C21H21FN2O3/c22-17-3-1-2-15(11-17)10-14-6-8-24(9-7-14)21(26)16-4-5-19-18(12-16)23-20(25)13-27-19/h1-5,11-12,14H,6-10,13H2,(H,23,25)
InChIKeyMCSPXTCLWHSWDR-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.25
Rot. Bonds3

About 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 138688204) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID138688204
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(Cc4cccc(F)c4)CC3)cc2N1
InChIInChI=1S/C21H21FN2O3/c22-17-3-1-2-15(11-17)10-14-6-8-24(9-7-14)21(26)16-4-5-19-18(12-16)23-20(25)13-27-19/h1-5,11-12,14H,6-10,13H2,(H,23,25)
InChIKeyMCSPXTCLWHSWDR-UHFFFAOYSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-(4-((4-(3,4-Dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl)carbonyl)phenoxy)propyl)acetamide
CID 114904
Azd-9977
CID 118599727
[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 135567451
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
N-(2-{4-[2-(dimethylamino)ethoxy]phenyl}propan-2-yl)-2-fluoro-9-oxo-9,10-dihydroacridine-3-carboxamide
CID 16748526
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
6-fluoro-N-[3-fluoro-4-(morpholin-4-yl)phenyl]-8-(4-methylpiperazin-1-yl)-4-oxo-4H-chromene-2-carboxamide
CID 23533308
US10017502, Example 6b
CID 118599769
6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
CID 3641956
6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
6-[4-(2,4-Difluorophenyl)-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 72163477
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 138688204) is 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCC(Cc4cccc(F)c4)CC3)cc2N1.
What is the InChIKey of 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MCSPXTCLWHSWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-17-3-1-2-15(11-17)10-14-6-8-24(9-7-14)21(26)16-4-5-19-18(12-16)23-20(25)13-27-19/h1-5,11-12,14H,6-10,13H2,(H,23,25).
What are the key properties of 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 368.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 138688204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).