N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide

C21H28ClFN2O3 — CID 126463260

IUPACN-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide
SMILESO=C(NCC1CCC2(CCN(Cc3c(F)cccc3Cl)CC2)O1)C1CCCO1
InChIInChI=1S/C21H28ClFN2O3/c22-17-3-1-4-18(23)16(17)14-25-10-8-21(9-11-25)7-6-15(28-21)13-24-20(26)19-5-2-12-27-19/h1,3-4,15,19H,2,5-14H2,(H,24,26)
InChIKeyORXKVISKABVMFG-UHFFFAOYSA-N
MW410.92 g/mol
LogP3.29
Rot. Bonds5

About N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide

N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide (PubChem CID 126463260) has the molecular formula C21H28ClFN2O3 and a molecular weight of 410.92 g/mol. Its IUPAC name is N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide
PubChem CID126463260
Molecular FormulaC21H28ClFN2O3
Molecular Weight410.92 g/mol
Exact Mass410.18
IUPAC NameN-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide
SMILESO=C(NCC1CCC2(CCN(Cc3c(F)cccc3Cl)CC2)O1)C1CCCO1
InChIInChI=1S/C21H28ClFN2O3/c22-17-3-1-4-18(23)16(17)14-25-10-8-21(9-11-25)7-6-15(28-21)13-24-20(26)19-5-2-12-27-19/h1,3-4,15,19H,2,5-14H2,(H,24,26)
InChIKeyORXKVISKABVMFG-UHFFFAOYSA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorobenzyl)tetrahydro-2-furancarboxamide
CID 2932408
N-[(2-chlorophenyl)methyl]oxolane-2-carboxamide
CID 2957283
N-[(3-chlorophenyl)methyl]oxolane-2-carboxamide
CID 2971265
N-(2-chloro-4-fluorobenzyl)-1-(methoxyacetyl)-3-piperidinecarboxamide
CID 72934381
N-{[8-(4-chlorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-fluorobenzamide
CID 45176848
3-chloro-N-{[8-(cyclopropylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-fluorobenzamide
CID 45177034
(2E)-3-(2-chlorophenyl)-N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide
CID 45177436
N-[(8-benzyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-3-chloro-4-fluorobenzamide
CID 45181407
2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45185315
2-chloro-4-fluoro-N-[[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 126462919
N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
CID 126464970
N-(2-chloro-4-fluorobenzyl)-5-oxotetrahydrofuran-2-carboxamide
CID 118111214

Frequently Asked Questions

What is the IUPAC name of N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide (CID 126463260) is N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide is O=C(NCC1CCC2(CCN(Cc3c(F)cccc3Cl)CC2)O1)C1CCCO1.
What is the InChIKey of N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide?
The InChIKey is ORXKVISKABVMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O3/c22-17-3-1-4-18(23)16(17)14-25-10-8-21(9-11-25)7-6-15(28-21)13-24-20(26)19-5-2-12-27-19/h1,3-4,15,19H,2,5-14H2,(H,24,26).
What are the key properties of N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide?
N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide has a molecular weight of 410.92 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 126463260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).