N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide

C29H30FN4O3+ — CID 4215241

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESO=C1Nc2ccccc2OC1=Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H29FN4O3/c30-23-10-12-24(13-11-23)34-18-16-33(17-19-34)15-3-14-31-28(35)22-8-6-21(7-9-22)20-27-29(36)32-25-4-1-2-5-26(25)37-27/h1-2,4-13,20H,3,14-19H2,(H,31,35)(H,32,36)/p+1
InChIKeyMSVDFBPJYOEYHN-UHFFFAOYSA-O
MW501.58 g/mol
LogP2.72
Rot. Bonds7

About N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide

N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide (PubChem CID 4215241) has the molecular formula C29H30FN4O3+ and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
PubChem CID4215241
Molecular FormulaC29H30FN4O3+
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESO=C1Nc2ccccc2OC1=Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H29FN4O3/c30-23-10-12-24(13-11-23)34-18-16-33(17-19-34)15-3-14-31-28(35)22-8-6-21(7-9-22)20-27-29(36)32-25-4-1-2-5-26(25)37-27/h1-2,4-13,20H,3,14-19H2,(H,31,35)(H,32,36)/p+1
InChIKeyMSVDFBPJYOEYHN-UHFFFAOYSA-O
XLogP2.72
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3379541
N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4275081
2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 5190398
N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 5179691
ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate
CID 45107092
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296576
4-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzamide
CID 3571977
N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8703830
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266693
(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296698
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296737

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide (CID 4215241) is N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide is O=C1Nc2ccccc2OC1=Cc1ccc(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The InChIKey is MSVDFBPJYOEYHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29FN4O3/c30-23-10-12-24(13-11-23)34-18-16-33(17-19-34)15-3-14-31-28(35)22-8-6-21(7-9-22)20-27-29(36)32-25-4-1-2-5-26(25)37-27/h1-2,4-13,20H,3,14-19H2,(H,31,35)(H,32,36)/p+1.
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide has a molecular weight of 501.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 4215241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).