[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C21H20F2N2O3 — CID 8944843

IUPAC[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1CN(C(=O)c2ccc(F)c(F)c2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C21H20F2N2O3/c22-15-9-8-14(12-16(15)23)20(26)25-13-19(21(27)24-10-4-1-5-11-24)28-18-7-3-2-6-17(18)25/h2-3,6-9,12,19H,1,4-5,10-11,13H2/t19-/m1/s1
InChIKeyJUUBGNFVDWJNQD-LJQANCHMSA-N
MW386.40 g/mol
LogP3.39
Rot. Bonds2

About [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 8944843) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID8944843
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1CN(C(=O)c2ccc(F)c(F)c2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C21H20F2N2O3/c22-15-9-8-14(12-16(15)23)20(26)25-13-19(21(27)24-10-4-1-5-11-24)28-18-7-3-2-6-17(18)25/h2-3,6-9,12,19H,1,4-5,10-11,13H2/t19-/m1/s1
InChIKeyJUUBGNFVDWJNQD-LJQANCHMSA-N
XLogP3.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8945061
[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944834
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 154835449
[(2S)-4-[4-(methoxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944905
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944847
[(2S)-4-[4-(5-methylpyrazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 41250789
[(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 40863037
piperidin-1-yl-[(2S)-4-[4-(propan-2-yloxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8945068

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 8944843) is [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is O=C([C@H]1CN(C(=O)c2ccc(F)c(F)c2)c2ccccc2O1)N1CCCCC1.
What is the InChIKey of [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is JUUBGNFVDWJNQD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c22-15-9-8-14(12-16(15)23)20(26)25-13-19(21(27)24-10-4-1-5-11-24)28-18-7-3-2-6-17(18)25/h2-3,6-9,12,19H,1,4-5,10-11,13H2/t19-/m1/s1.
What are the key properties of [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 386.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 8944843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).