3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane

C27H49FN4 — CID 170003469

IUPAC3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane
SMILESCC(C)N1CCC2(CCN(C)C(C3CC4(CCN(CC5(F)CC5)CC4)CCN3C)C2)CC1
InChIInChI=1S/C27H49FN4/c1-22(2)32-17-11-26(12-18-32)8-14-30(4)24(20-26)23-19-25(7-13-29(23)3)9-15-31(16-10-25)21-27(28)5-6-27/h22-24H,5-21H2,1-4H3
InChIKeyLGGBYAJNTKAYCX-UHFFFAOYSA-N
MW448.72 g/mol
LogP4.25
Rot. Bonds4

About 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane

3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane (PubChem CID 170003469) has the molecular formula C27H49FN4 and a molecular weight of 448.72 g/mol. Its IUPAC name is 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane
PubChem CID170003469
Molecular FormulaC27H49FN4
Molecular Weight448.72 g/mol
Exact Mass448.39
IUPAC Name3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane
SMILESCC(C)N1CCC2(CCN(C)C(C3CC4(CCN(CC5(F)CC5)CC4)CCN3C)C2)CC1
InChIInChI=1S/C27H49FN4/c1-22(2)32-17-11-26(12-18-32)8-14-30(4)24(20-26)23-19-25(7-13-29(23)3)9-15-31(16-10-25)21-27(28)5-6-27/h22-24H,5-21H2,1-4H3
InChIKeyLGGBYAJNTKAYCX-UHFFFAOYSA-N
XLogP4.25
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.72
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane (CID 170003469) is 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane is CC(C)N1CCC2(CCN(C)C(C3CC4(CCN(CC5(F)CC5)CC4)CCN3C)C2)CC1.
What is the InChIKey of 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is LGGBYAJNTKAYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49FN4/c1-22(2)32-17-11-26(12-18-32)8-14-30(4)24(20-26)23-19-25(7-13-29(23)3)9-15-31(16-10-25)21-27(28)5-6-27/h22-24H,5-21H2,1-4H3.
What are the key properties of 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane?
3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 448.72 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-fluorocyclopropyl)methyl]-9-methyl-10-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 170003469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).