N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C20H20FN5O3 — CID 131657089

IUPACN-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESCc1cnc(C(=O)N2CCC3(CC(C(=O)NCc4ccc(F)cc4)=NO3)C2)cn1
InChIInChI=1S/C20H20FN5O3/c1-13-9-23-17(11-22-13)19(28)26-7-6-20(12-26)8-16(25-29-20)18(27)24-10-14-2-4-15(21)5-3-14/h2-5,9,11H,6-8,10,12H2,1H3,(H,24,27)
InChIKeyMGEGUSLKGUHCAM-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.60
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 131657089) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID131657089
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC NameN-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESCc1cnc(C(=O)N2CCC3(CC(C(=O)NCc4ccc(F)cc4)=NO3)C2)cn1
InChIInChI=1S/C20H20FN5O3/c1-13-9-23-17(11-22-13)19(28)26-7-6-20(12-26)8-16(25-29-20)18(27)24-10-14-2-4-15(21)5-3-14/h2-5,9,11H,6-8,10,12H2,1H3,(H,24,27)
InChIKeyMGEGUSLKGUHCAM-UHFFFAOYSA-N
XLogP1.60
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-N-[(4-fluorophenyl)methyl]-7-(pyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491786
(5S)-N-[(5-methylpyrazin-2-yl)methyl]-7-(thiophene-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491684
(5R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491774
N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155826788
(5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491798
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781131
(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491791
7-N-cyclopentyl-3-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3,7-dicarboxamide
CID 131653882
(3R)-N-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxamide
CID 1031755
N-[(5-methylpyrazin-2-yl)methyl]-7-(oxolane-3-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131653217
(5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97491136
(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97491083

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 131657089) is N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is Cc1cnc(C(=O)N2CCC3(CC(C(=O)NCc4ccc(F)cc4)=NO3)C2)cn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is MGEGUSLKGUHCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-13-9-23-17(11-22-13)19(28)26-7-6-20(12-26)8-16(25-29-20)18(27)24-10-14-2-4-15(21)5-3-14/h2-5,9,11H,6-8,10,12H2,1H3,(H,24,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 131657089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).