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

C20H28ClFN2O2 — CID 126464970

IUPACN-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1CCC2(CCN(Cc3c(F)cccc3Cl)CC2)O1
InChIInChI=1S/C20H28ClFN2O2/c1-14(2)19(25)23-12-15-6-7-20(26-15)8-10-24(11-9-20)13-16-17(21)4-3-5-18(16)22/h3-5,14-15H,6-13H2,1-2H3,(H,23,25)
InChIKeyOCQSKWYCVUNNQS-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.76
Rot. Bonds5

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

N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide (PubChem CID 126464970) has the molecular formula C20H28ClFN2O2 and a molecular weight of 382.91 g/mol. Its IUPAC name is N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
PubChem CID126464970
Molecular FormulaC20H28ClFN2O2
Molecular Weight382.91 g/mol
Exact Mass382.18
IUPAC NameN-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC1CCC2(CCN(Cc3c(F)cccc3Cl)CC2)O1
InChIInChI=1S/C20H28ClFN2O2/c1-14(2)19(25)23-12-15-6-7-20(26-15)8-10-24(11-9-20)13-16-17(21)4-3-5-18(16)22/h3-5,14-15H,6-13H2,1-2H3,(H,23,25)
InChIKeyOCQSKWYCVUNNQS-UHFFFAOYSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorobenzyl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
CID 56873831
1-[8-(2-Chloro-4-fluorobenzyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]-1-ethanone
CID 91922140
3-[8-[(4-Chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
CID 118745001
3-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide
CID 25452453
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]propanamide
CID 42961625
N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-methylbutanamide
CID 45167881
3-chloro-4-fluoro-N-[[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 45174748
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
N-[[8-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45177160
(2E)-3-(2-chlorophenyl)-N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide
CID 45177436
N-{[8-(2,6-difluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methylpropanamide
CID 45179422

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]-2-methylpropanamide?
The IUPAC name of N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide (CID 126464970) is N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCC1CCC2(CCN(Cc3c(F)cccc3Cl)CC2)O1.
What is the InChIKey of N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?
The InChIKey is OCQSKWYCVUNNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O2/c1-14(2)19(25)23-12-15-6-7-20(26-15)8-10-24(11-9-20)13-16-17(21)4-3-5-18(16)22/h3-5,14-15H,6-13H2,1-2H3,(H,23,25).
What are the key properties of N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?
N-[[8-[(2-chloro-6-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide has a molecular weight of 382.91 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2-methylpropanamide is sourced from PubChem (CID 126464970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).