[4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C25H23FN2O4 — CID 17437340

IUPAC[4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C25H23FN2O4/c26-18-10-8-17(9-11-18)20-12-13-22(31-20)25(30)28-16-23(24(29)27-14-4-1-5-15-27)32-21-7-3-2-6-19(21)28/h2-3,6-13,23H,1,4-5,14-16H2
InChIKeyQMKIRJGFYWAFAY-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.51
Rot. Bonds3

About [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 17437340) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID17437340
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name[4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(C1CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C25H23FN2O4/c26-18-10-8-17(9-11-18)20-12-13-22(31-20)25(30)28-16-23(24(29)27-14-4-1-5-15-27)32-21-7-3-2-6-19(21)28/h2-3,6-13,23H,1,4-5,14-16H2
InChIKeyQMKIRJGFYWAFAY-UHFFFAOYSA-N
XLogP4.51
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-(2-chlorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17490081
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763
[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944843
[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 51238675
[1-(4-fluorobenzoyl)piperidin-3-yl]-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 24535217
[(2S)-4-[4-(methoxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944905
[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8945061
[(2S)-4-(2H-chromene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 9393976
[(2S)-4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 26002373
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
[(2S)-4-(5-chloro-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 40863037
2-chloro-2-fluoro-1-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 166430950

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 17437340) is [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is O=C(C1CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)c2ccccc2O1)N1CCCCC1.
What is the InChIKey of [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is QMKIRJGFYWAFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c26-18-10-8-17(9-11-18)20-12-13-22(31-20)25(30)28-16-23(24(29)27-14-4-1-5-15-27)32-21-7-3-2-6-19(21)28/h2-3,6-13,23H,1,4-5,14-16H2.
What are the key properties of [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 434.47 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)furan-2-carbonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 17437340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).