1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one

C20H26F2N2O3 — CID 91912910

IUPAC1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
SMILESCOC1C(=O)N(C2CCN(Cc3ccc(F)cc3F)CC2)C12CCOCC2
InChIInChI=1S/C20H26F2N2O3/c1-26-18-19(25)24(20(18)6-10-27-11-7-20)16-4-8-23(9-5-16)13-14-2-3-15(21)12-17(14)22/h2-3,12,16,18H,4-11,13H2,1H3
InChIKeyQCGRGKXVMRMUOJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.34
Rot. Bonds4

About 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one

1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one (PubChem CID 91912910) has the molecular formula C20H26F2N2O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
PubChem CID91912910
Molecular FormulaC20H26F2N2O3
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
SMILESCOC1C(=O)N(C2CCN(Cc3ccc(F)cc3F)CC2)C12CCOCC2
InChIInChI=1S/C20H26F2N2O3/c1-26-18-19(25)24(20(18)6-10-27-11-7-20)16-4-8-23(9-5-16)13-14-2-3-15(21)12-17(14)22/h2-3,12,16,18H,4-11,13H2,1H3
InChIKeyQCGRGKXVMRMUOJ-UHFFFAOYSA-N
XLogP2.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10927128, Example 69
CID 135374765
US10927128, Example 95
CID 135374656
US10927128, Example 99
CID 135374962
4-[(2-Fluorophenyl)methyl]piperazinyl oxolan-2-yl ketone
CID 6469370
1-(4-fluorobenzyl)-3-hydroxy-3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-piperidinone
CID 45237305
N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)tetrahydro-2H-pyran-2-carboxamide
CID 72858128
1-{1-[2-(3-Fluorophenyl)acetyl]piperidin-4-YL}-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
CID 91912885
1-{1-[(2-Fluorophenyl)methanesulfonyl]piperidin-4-YL}-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
CID 91912904
1-{1-[(3,4-Difluorophenyl)methyl]piperidin-4-YL}-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
CID 91912911
4-{1-[(3-Fluorophenyl)methyl]piperidin-4-YL}-3-methoxy-1-(propan-2-YL)azetidin-2-one
CID 91923719
(3R,4S)-4-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-1-propan-2-ylazetidin-2-one
CID 124048680
4-{1-[2-(3-Fluorophenyl)acetyl]piperidin-4-YL}-3-methoxy-1-(propan-2-YL)azetidin-2-one
CID 124077319

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one (CID 91912910) is 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one is COC1C(=O)N(C2CCN(Cc3ccc(F)cc3F)CC2)C12CCOCC2.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The InChIKey is QCGRGKXVMRMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O3/c1-26-18-19(25)24(20(18)6-10-27-11-7-20)16-4-8-23(9-5-16)13-14-2-3-15(21)12-17(14)22/h2-3,12,16,18H,4-11,13H2,1H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one has a molecular weight of 380.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one is sourced from PubChem (CID 91912910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).