[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate

C24H36FN3O6 — CID 118606110

IUPAC[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate
SMILESCOC1C(OC(=O)NC2CCC(NC(=O)CNF)CC2)CC[C@]23OC2C2(OC2CC=C(C)C)C13
InChIInChI=1S/C24H36FN3O6/c1-13(2)4-9-17-24(33-17)20-19(31-3)16(10-11-23(20)21(24)34-23)32-22(30)28-15-7-5-14(6-8-15)27-18(29)12-26-25/h4,14-17,19-21,26H,5-12H2,1-3H3,(H,27,29)(H,28,30)/t14?,15?,16?,17?,19?,20?,21?,23-,24?/m1/s1
InChIKeyNXUODKGQCQOLQB-BHXBUQGNSA-N
MW481.57 g/mol
LogP2.05
Rot. Bonds8

About [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate

[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate (PubChem CID 118606110) has the molecular formula C24H36FN3O6 and a molecular weight of 481.57 g/mol. Its IUPAC name is [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate
PubChem CID118606110
Molecular FormulaC24H36FN3O6
Molecular Weight481.57 g/mol
Exact Mass481.26
IUPAC Name[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate
SMILESCOC1C(OC(=O)NC2CCC(NC(=O)CNF)CC2)CC[C@]23OC2C2(OC2CC=C(C)C)C13
InChIInChI=1S/C24H36FN3O6/c1-13(2)4-9-17-24(33-17)20-19(31-3)16(10-11-23(20)21(24)34-23)32-22(30)28-15-7-5-14(6-8-15)27-18(29)12-26-25/h4,14-17,19-21,26H,5-12H2,1-3H3,(H,27,29)(H,28,30)/t14?,15?,16?,17?,19?,20?,21?,23-,24?/m1/s1
InChIKeyNXUODKGQCQOLQB-BHXBUQGNSA-N
XLogP2.05
TPSA113.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate (CID 118606110) is [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate is COC1C(OC(=O)NC2CCC(NC(=O)CNF)CC2)CC[C@]23OC2C2(OC2CC=C(C)C)C13.
What is the InChIKey of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate?
The InChIKey is NXUODKGQCQOLQB-BHXBUQGNSA-N. The full InChI is InChI=1S/C24H36FN3O6/c1-13(2)4-9-17-24(33-17)20-19(31-3)16(10-11-23(20)21(24)34-23)32-22(30)28-15-7-5-14(6-8-15)27-18(29)12-26-25/h4,14-17,19-21,26H,5-12H2,1-3H3,(H,27,29)(H,28,30)/t14?,15?,16?,17?,19?,20?,21?,23-,24?/m1/s1.
What are the key properties of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate?
[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate has a molecular weight of 481.57 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 118606110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).