3-[(1-fluorocyclopropyl)methyl]-9-methyl-11-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane

C27H49FN4 — CID 170015859

IUPAC3-[(1-fluorocyclopropyl)methyl]-9-methyl-11-(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(C3CN(C)CCC34CCN(CC3(F)CC3)CC4)C2)CC1
InChIInChI=1S/C27H49FN4/c1-22(2)32-17-8-25(9-18-32)7-14-30(4)24(19-25)23-20-29(3)13-10-26(23)11-15-31(16-12-26)21-27(28)5-6-27/h22-24H,5-21H2,1-4H3
InChIKeyFGQQNMSAZFVTSN-UHFFFAOYSA-N
MW448.72 g/mol
LogP4.11
Rot. Bonds4

About 3-[(1-fluorocyclopropyl)methyl]-9-methyl-11-(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-11-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane (PubChem CID 170015859) has the molecular formula C27H49FN4 and a molecular weight of 448.72 g/mol. Its IUPAC name is 3-[(1-fluorocyclopropyl)methyl]-9-methyl-11-(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-11-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane
PubChem CID170015859
Molecular FormulaC27H49FN4
Molecular Weight448.72 g/mol
Exact Mass448.39
IUPAC Name3-[(1-fluorocyclopropyl)methyl]-9-methyl-11-(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(C3CN(C)CCC34CCN(CC3(F)CC3)CC4)C2)CC1
InChIInChI=1S/C27H49FN4/c1-22(2)32-17-8-25(9-18-32)7-14-30(4)24(19-25)23-20-29(3)13-10-26(23)11-15-31(16-12-26)21-27(28)5-6-27/h22-24H,5-21H2,1-4H3
InChIKeyFGQQNMSAZFVTSN-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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-11-(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-11-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane (CID 170015859) is 3-[(1-fluorocyclopropyl)methyl]-9-methyl-11-(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-11-(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-11-(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(C3CN(C)CCC34CCN(CC3(F)CC3)CC4)C2)CC1.
What is the InChIKey of 3-[(1-fluorocyclopropyl)methyl]-9-methyl-11-(9-methyl-3-propan-2-yl-3,9-diazaspiro[5.5]undecan-10-yl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is FGQQNMSAZFVTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49FN4/c1-22(2)32-17-8-25(9-18-32)7-14-30(4)24(19-25)23-20-29(3)13-10-26(23)11-15-31(16-12-26)21-27(28)5-6-27/h22-24H,5-21H2,1-4H3.
What are the key properties of 3-[(1-fluorocyclopropyl)methyl]-9-methyl-11-(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-11-(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 4.11, 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-11-(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 170015859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).