(5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide

C21H22FN5O3 — CID 97490840

IUPAC(5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
SMILESO=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)Nc3ccc(F)cc3)C2)C1
InChIInChI=1S/C21H22FN5O3/c22-16-4-6-17(7-5-16)25-20(29)27-10-2-8-21(14-27)11-18(26-30-21)19(28)24-13-15-3-1-9-23-12-15/h1,3-7,9,12H,2,8,10-11,13-14H2,(H,24,28)(H,25,29)/t21-/m0/s1
InChIKeyGXZGXBFKJSNLSF-NRFANRHFSA-N
MW411.44 g/mol
LogP2.68
Rot. Bonds4

About (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide

(5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide (PubChem CID 97490840) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide.

Molecular Properties

Compound Name(5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
PubChem CID97490840
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name(5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
SMILESO=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)Nc3ccc(F)cc3)C2)C1
InChIInChI=1S/C21H22FN5O3/c22-16-4-6-17(7-5-16)25-20(29)27-10-2-8-21(14-27)11-18(26-30-21)19(28)24-13-15-3-1-9-23-12-15/h1,3-7,9,12H,2,8,10-11,13-14H2,(H,24,28)(H,25,29)/t21-/m0/s1
InChIKeyGXZGXBFKJSNLSF-NRFANRHFSA-N
XLogP2.68
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-9-N-(3-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97490875
9-N-(4-chlorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155842403
(5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97490871
9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131658547
(5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97491056
9-N-(4-methylphenyl)-3-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 134074033
9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155838823
(5R)-9-N-(4-ethylphenyl)-3-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97490790
(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490863
(5R)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490864
9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075190
9-(4-ethylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075186

Frequently Asked Questions

What is the IUPAC name of (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?
The IUPAC name of (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide (CID 97490840) is (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide.
What is the SMILES notation for (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?
The canonical SMILES for (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide is O=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)Nc3ccc(F)cc3)C2)C1.
What is the InChIKey of (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?
The InChIKey is GXZGXBFKJSNLSF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22FN5O3/c22-16-4-6-17(7-5-16)25-20(29)27-10-2-8-21(14-27)11-18(26-30-21)19(28)24-13-15-3-1-9-23-12-15/h1,3-7,9,12H,2,8,10-11,13-14H2,(H,24,28)(H,25,29)/t21-/m0/s1.
What are the key properties of (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?
(5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide has a molecular weight of 411.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-N-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide is sourced from PubChem (CID 97490840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).