8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride

C21H29Cl2F2N3O — CID 154900459

IUPAC8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride
SMILESCl.Cl.O=C1CC2(CCN(CC3[C@H]4CNC[C@@H]34)CC2)CN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H27F2N3O.2ClH/c22-15-5-14(6-16(23)7-15)11-26-13-21(8-20(26)27)1-3-25(4-2-21)12-19-17-9-24-10-18(17)19;;/h5-7,17-19,24H,1-4,8-13H2;2*1H/t17-,18+,19?;;
InChIKeyALJKZDBWGMMDPO-NUFBWWOMSA-N
MW448.39 g/mol
LogP3.09
Rot. Bonds4

About 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride

8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride (PubChem CID 154900459) has the molecular formula C21H29Cl2F2N3O and a molecular weight of 448.39 g/mol. Its IUPAC name is 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride.

Molecular Properties

Compound Name8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride
PubChem CID154900459
Molecular FormulaC21H29Cl2F2N3O
Molecular Weight448.39 g/mol
Exact Mass447.17
IUPAC Name8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride
SMILESCl.Cl.O=C1CC2(CCN(CC3[C@H]4CNC[C@@H]34)CC2)CN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H27F2N3O.2ClH/c22-15-5-14(6-16(23)7-15)11-26-13-21(8-20(26)27)1-3-25(4-2-21)12-19-17-9-24-10-18(17)19;;/h5-7,17-19,24H,1-4,8-13H2;2*1H/t17-,18+,19?;;
InChIKeyALJKZDBWGMMDPO-NUFBWWOMSA-N
XLogP3.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride with MolForge

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Related Compounds

8-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72851747
2-[(3,5-difluorophenyl)methyl]-8-piperidin-3-yl-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride
CID 154897760
2-[(3,5-difluorophenyl)methyl]-8-[(2R)-2-hydroxypropyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97274757
8-(cyclopropanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72856538
2-[(3,5-difluorophenyl)methyl]-8-propylsulfonyl-2,8-diazaspiro[4.5]decan-3-one
CID 72904883
8-[(2-amino-3-pyridinyl)methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72849597
methyl 2-[2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]butanoate
CID 72875092
2-[(3,5-difluorophenyl)methyl]-8-pent-3-enoyl-2,8-diazaspiro[4.5]decan-3-one
CID 91940537
2-[(3,5-difluorophenyl)methyl]-8-[(2S)-2-methoxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97191342
methyl (2S)-2-[2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]propanoate
CID 97130235
8-[(2S)-2-aminohexanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
CID 154899239
2-[(3,4-difluorophenyl)methyl]-8-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 70728701

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride?
The IUPAC name of 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride (CID 154900459) is 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride.
What is the SMILES notation for 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride?
The canonical SMILES for 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride is Cl.Cl.O=C1CC2(CCN(CC3[C@H]4CNC[C@@H]34)CC2)CN1Cc1cc(F)cc(F)c1.
What is the InChIKey of 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride?
The InChIKey is ALJKZDBWGMMDPO-NUFBWWOMSA-N. The full InChI is InChI=1S/C21H27F2N3O.2ClH/c22-15-5-14(6-16(23)7-15)11-26-13-21(8-20(26)27)1-3-25(4-2-21)12-19-17-9-24-10-18(17)19;;/h5-7,17-19,24H,1-4,8-13H2;2*1H/t17-,18+,19?;;.
What are the key properties of 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride?
8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride has a molecular weight of 448.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;dihydrochloride is sourced from PubChem (CID 154900459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).