N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

C22H24FN3O3 — CID 159197172

IUPACN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESCc1cccc(N(Cc2ccc(C(=O)CN)cc2F)C(=O)N2CC3(COC3)C2)c1
InChIInChI=1S/C22H24FN3O3/c1-15-3-2-4-18(7-15)26(21(28)25-11-22(12-25)13-29-14-22)10-17-6-5-16(8-19(17)23)20(27)9-24/h2-8H,9-14,24H2,1H3
InChIKeyNDELYFLURIFBMI-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.73
Rot. Bonds5

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 159197172) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
PubChem CID159197172
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESCc1cccc(N(Cc2ccc(C(=O)CN)cc2F)C(=O)N2CC3(COC3)C2)c1
InChIInChI=1S/C22H24FN3O3/c1-15-3-2-4-18(7-15)26(21(28)25-11-22(12-25)13-29-14-22)10-17-6-5-16(8-19(17)23)20(27)9-24/h2-8H,9-14,24H2,1H3
InChIKeyNDELYFLURIFBMI-UHFFFAOYSA-N
XLogP2.73
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 158588457
methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate
CID 160527774
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chloro-4-fluorophenyl)morpholine-4-carboxamide
CID 158190880
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 159569204
3,3-difluoro-N-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-methylphenyl)azetidine-1-carboxamide
CID 146848371
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
CID 162265897
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 140894938
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894690
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(1-methylindazol-7-yl)piperazine-1-carboxamide
CID 159226104
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
CID 157227251
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-[3-(furan-3-yl)phenyl]-4-methylpiperazine-1-carboxamide
CID 140894209
2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 134584064

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (CID 159197172) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is Cc1cccc(N(Cc2ccc(C(=O)CN)cc2F)C(=O)N2CC3(COC3)C2)c1.
What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is NDELYFLURIFBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-15-3-2-4-18(7-15)26(21(28)25-11-22(12-25)13-29-14-22)10-17-6-5-16(8-19(17)23)20(27)9-24/h2-8H,9-14,24H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methylphenyl)-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 159197172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).