2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane

C25H46FN3 — CID 171657979

IUPAC2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
SMILESCC(C)CC1(CN2CCCC(F)(CN3CC4(CCN(C(C)C)CC4)C3)CC2)CC1
InChIInChI=1S/C25H46FN3/c1-21(2)16-23(7-8-23)17-27-12-5-6-25(26,11-13-27)20-28-18-24(19-28)9-14-29(15-10-24)22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyPDMPBDYRYYAHQE-UHFFFAOYSA-N
MW407.66 g/mol
LogP4.81
Rot. Bonds7

About 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane

2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane (PubChem CID 171657979) has the molecular formula C25H46FN3 and a molecular weight of 407.66 g/mol. Its IUPAC name is 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
PubChem CID171657979
Molecular FormulaC25H46FN3
Molecular Weight407.66 g/mol
Exact Mass407.37
IUPAC Name2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
SMILESCC(C)CC1(CN2CCCC(F)(CN3CC4(CCN(C(C)C)CC4)C3)CC2)CC1
InChIInChI=1S/C25H46FN3/c1-21(2)16-23(7-8-23)17-27-12-5-6-25(26,11-13-27)20-28-18-24(19-28)9-14-29(15-10-24)22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyPDMPBDYRYYAHQE-UHFFFAOYSA-N
XLogP4.81
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane with MolForge

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Related Compounds

5-[5-[4-(2-Fluoroethyl)piperidin-1-yl]-2-methylhexan-2-yl]-5-azaspiro[2.3]hexane
CID 134476719
4-[[3-[(1R)-1-fluoro-3-methylbutyl]azetidin-1-yl]methyl]-1-propan-2-ylpiperidine
CID 168085203
6-(Fluoromethyl)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
CID 170791420
N-[[1-[(1-butylcyclopropyl)methyl]-4-fluoropiperidin-4-yl]methyl]-N,N',2-triethyl-N'-propan-2-ylpentane-1,5-diamine
CID 171657638
2-[(3-Fluoro-1-propan-2-ylazetidin-3-yl)methyl]-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2,7-diazaspiro[3.5]nonane
CID 171748368
2-[(4-Fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2,7-diazaspiro[3.5]nonane
CID 171748423
2-[[4-Fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
CID 171748434
1-[[3-Fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-4-propan-2-ylpiperazine
CID 171748447
3-fluoro-N-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-[(7-propan-2-yl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pentan-1-amine
CID 171748521
1-[(3-Fluoro-1-propan-2-ylazetidin-3-yl)methyl]-4-[[1-(2-methylpropyl)cyclopropyl]methyl]piperazine
CID 171748524
2-[[3-Fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azetidin-3-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
CID 171748538
2-[[4-Fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]-7-pentan-2-yl-2,7-diazaspiro[3.5]nonane
CID 174276918

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane (CID 171657979) is 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane is CC(C)CC1(CN2CCCC(F)(CN3CC4(CCN(C(C)C)CC4)C3)CC2)CC1.
What is the InChIKey of 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane?
The InChIKey is PDMPBDYRYYAHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46FN3/c1-21(2)16-23(7-8-23)17-27-12-5-6-25(26,11-13-27)20-28-18-24(19-28)9-14-29(15-10-24)22(3)4/h21-22H,5-20H2,1-4H3.
What are the key properties of 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane?
2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane has a molecular weight of 407.66 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]azepan-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 171657979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).