6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C29H26F2N2O4 — CID 155387229

IUPAC6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(=C(c4ccc(F)cc4)c4ccc(OCCF)cc4)CC3)cc2N1
InChIInChI=1S/C29H26F2N2O4/c30-13-16-36-24-8-3-20(4-9-24)28(19-1-6-23(31)7-2-19)21-11-14-33(15-12-21)29(35)22-5-10-26-25(17-22)32-27(34)18-37-26/h1-10,17H,11-16,18H2,(H,32,34)
InChIKeyHPSAGDYDTSTJQR-UHFFFAOYSA-N
MW504.53 g/mol
LogP5.24
Rot. Bonds6

About 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 155387229) has the molecular formula C29H26F2N2O4 and a molecular weight of 504.53 g/mol. Its IUPAC name is 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID155387229
Molecular FormulaC29H26F2N2O4
Molecular Weight504.53 g/mol
Exact Mass504.19
IUPAC Name6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(=C(c4ccc(F)cc4)c4ccc(OCCF)cc4)CC3)cc2N1
InChIInChI=1S/C29H26F2N2O4/c30-13-16-36-24-8-3-20(4-9-24)28(19-1-6-23(31)7-2-19)21-11-14-33(15-12-21)29(35)22-5-10-26-25(17-22)32-27(34)18-37-26/h1-10,17H,11-16,18H2,(H,32,34)
InChIKeyHPSAGDYDTSTJQR-UHFFFAOYSA-N
XLogP5.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155162884
6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 151768251
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 134226499
6-[4-[(3,5-difluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138709360
6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 150785554
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 75433522
6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 119631026

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 155387229) is 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCC(=C(c4ccc(F)cc4)c4ccc(OCCF)cc4)CC3)cc2N1.
What is the InChIKey of 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HPSAGDYDTSTJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O4/c30-13-16-36-24-8-3-20(4-9-24)28(19-1-6-23(31)7-2-19)21-11-14-33(15-12-21)29(35)22-5-10-26-25(17-22)32-27(34)18-37-26/h1-10,17H,11-16,18H2,(H,32,34).
What are the key properties of 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 504.53 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155387229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).