3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide

C29H36FN5O3 — CID 155063984

About 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide

3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 155063984) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 155063984
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide
• SMILES: N/C(=N\O)c1cccc(N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)C[C@@]2(C=O)CC3(F)CC2C3)c1
• InChI: InChI=1S/C29H36FN5O3/c30-29-13-21(14-29)28(15-29,18-36)17-35(22-3-1-2-20(12-22)23(31)33-37)16-26-6-9-27(10-7-26,11-8-26)25-32-24(34-38-25)19-4-5-19/h1-3,12,18-19,21,37H,4-11,13-17H2,(H2,31,33)/t21?,26?,27?,28-,29?/m1/s1
• InChIKey: DLNNPBFTCKTMCC-BTPRXRHRSA-N
• XLogP: 4.85
• TPSA: 117.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide (CID 155063984) is 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)C[C@@]2(C=O)CC3(F)CC2C3)c1.

What is the InChIKey of 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide?

The InChIKey is DLNNPBFTCKTMCC-BTPRXRHRSA-N. The full InChI is InChI=1S/C29H36FN5O3/c30-29-13-21(14-29)28(15-29,18-36)17-35(22-3-1-2-20(12-22)23(31)33-37)16-26-6-9-27(10-7-26,11-8-26)25-32-24(34-38-25)19-4-5-19/h1-3,12,18-19,21,37H,4-11,13-17H2,(H2,31,33)/t21?,26?,27?,28-,29?/m1/s1.

What are the key properties of 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide?

3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 521.64 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl-[[(2R)-4-fluoro-2-formyl-2-bicyclo[2.1.1]hexanyl]methyl]amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 155063984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).