2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C16H18ClFN2O3 — CID 166430950

IUPAC2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(C1CN(C(=O)C(F)Cl)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C16H18ClFN2O3/c17-14(18)16(22)20-10-13(15(21)19-8-4-1-5-9-19)23-12-7-3-2-6-11(12)20/h2-3,6-7,13-14H,1,4-5,8-10H2
InChIKeyNOLAACMFHDTRDY-UHFFFAOYSA-N
MW340.78 g/mol
LogP2.33
Rot. Bonds2

About 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 166430950) has the molecular formula C16H18ClFN2O3 and a molecular weight of 340.78 g/mol. Its IUPAC name is 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID166430950
Molecular FormulaC16H18ClFN2O3
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(C1CN(C(=O)C(F)Cl)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C16H18ClFN2O3/c17-14(18)16(22)20-10-13(15(21)19-8-4-1-5-9-19)23-12-7-3-2-6-11(12)20/h2-3,6-7,13-14H,1,4-5,8-10H2
InChIKeyNOLAACMFHDTRDY-UHFFFAOYSA-N
XLogP2.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003
1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41023235
[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944843
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944834
piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 17466523
piperidin-1-yl-[(2R)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8944893
cyclopentyl-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71901442
[(2S)-4-(2H-chromene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 9393976
[4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 17437340

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 166430950) is 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is O=C(C1CN(C(=O)C(F)Cl)c2ccccc2O1)N1CCCCC1.
What is the InChIKey of 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is NOLAACMFHDTRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O3/c17-14(18)16(22)20-10-13(15(21)19-8-4-1-5-9-19)23-12-7-3-2-6-11(12)20/h2-3,6-7,13-14H,1,4-5,8-10H2.
What are the key properties of 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 340.78 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 166430950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).