6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C21H20ClFN2O4 — CID 134226591

IUPAC6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)cc2N1
InChIInChI=1S/C21H20ClFN2O4/c22-16-10-15(23)2-4-18(16)28-11-13-5-7-25(8-6-13)21(27)14-1-3-19-17(9-14)24-20(26)12-29-19/h1-4,9-10,13H,5-8,11-12H2,(H,24,26)
InChIKeyUUUUFICXTVCJQV-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.74
Rot. Bonds4

About 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 134226591) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID134226591
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)cc2N1
InChIInChI=1S/C21H20ClFN2O4/c22-16-10-15(23)2-4-18(16)28-11-13-5-7-25(8-6-13)21(27)14-1-3-19-17(9-14)24-20(26)12-29-19/h1-4,9-10,13H,5-8,11-12H2,(H,24,26)
InChIKeyUUUUFICXTVCJQV-UHFFFAOYSA-N
XLogP3.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

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
US10017502, Example 6b
CID 118599769
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
2-[(3S)-7-chloro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155535034
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid phenylamide
CID 1442281
3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
CID 66716841
6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 84429708
2-{(3S)-7-Chloro-4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetamide
CID 118599615
US10017502, Example 3b
CID 118599714
US10017502, Example 4a
CID 118599740

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 134226591) is 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)cc2N1.
What is the InChIKey of 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UUUUFICXTVCJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c22-16-10-15(23)2-4-18(16)28-11-13-5-7-25(8-6-13)21(27)14-1-3-19-17(9-14)24-20(26)12-29-19/h1-4,9-10,13H,5-8,11-12H2,(H,24,26).
What are the key properties of 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 418.85 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).