N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine

C45H46Br3F3N14O12 — CID 158756558

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine
SMILESNC1CCOCC1.O=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC1CCOCC1.ON=C(Cc1ccc(F)c(Br)c1)c1nonc1CC1CCOCC1
InChIInChI=1S/C16H17BrFN3O3.C14H15BrFN5O3.C10H3BrFN5O5.C5H11NO/c17-12-7-11(1-2-13(12)18)9-14(19-22)16-15(20-24-21-16)8-10-3-5-23-6-4-10;15-10-7-9(1-2-11(10)16)18-13(19-22)12-14(21-24-20-12)17-8-3-5-23-6-4-8;11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7;6-5-1-3-7-4-2-5/h1-2,7,10,22H,3-6,8-9H2;1-2,7-8,22H,3-6H2,(H,17,21)(H,18,19);1-3H;5H,1-4,6H2
InChIKeyIODMQEAEXSPSBM-UHFFFAOYSA-N
MW1271.65 g/mol
LogP7.79
Rot. Bonds12

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine (PubChem CID 158756558) has the molecular formula C45H46Br3F3N14O12 and a molecular weight of 1271.65 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine
PubChem CID158756558
Molecular FormulaC45H46Br3F3N14O12
Molecular Weight1271.65 g/mol
Exact Mass1268.09
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine
SMILESNC1CCOCC1.O=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC1CCOCC1.ON=C(Cc1ccc(F)c(Br)c1)c1nonc1CC1CCOCC1
InChIInChI=1S/C16H17BrFN3O3.C14H15BrFN5O3.C10H3BrFN5O5.C5H11NO/c17-12-7-11(1-2-13(12)18)9-14(19-22)16-15(20-24-21-16)8-10-3-5-23-6-4-10;15-10-7-9(1-2-11(10)16)18-13(19-22)12-14(21-24-20-12)17-8-3-5-23-6-4-8;11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7;6-5-1-3-7-4-2-5/h1-2,7,10,22H,3-6,8-9H2;1-2,7-8,22H,3-6H2,(H,17,21)(H,18,19);1-3H;5H,1-4,6H2
InChIKeyIODMQEAEXSPSBM-UHFFFAOYSA-N
XLogP7.79
TPSA350.88 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.65
LogP ≤ 57.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine (CID 158756558) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine is NC1CCOCC1.O=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC1CCOCC1.ON=C(Cc1ccc(F)c(Br)c1)c1nonc1CC1CCOCC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine?
The InChIKey is IODMQEAEXSPSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O3.C14H15BrFN5O3.C10H3BrFN5O5.C5H11NO/c17-12-7-11(1-2-13(12)18)9-14(19-22)16-15(20-24-21-16)8-10-3-5-23-6-4-10;15-10-7-9(1-2-11(10)16)18-13(19-22)12-14(21-24-20-12)17-8-3-5-23-6-4-8;11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7;6-5-1-3-7-4-2-5/h1-2,7,10,22H,3-6,8-9H2;1-2,7-8,22H,3-6H2,(H,17,21)(H,18,19);1-3H;5H,1-4,6H2.
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine has a molecular weight of 1271.65 g/mol, XLogP of 7.79, 12 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(oxan-4-ylamino)-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;N-[2-(3-bromo-4-fluorophenyl)-1-[4-(oxan-4-ylmethyl)-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine;oxan-4-amine is sourced from PubChem (CID 158756558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).