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

C21H28FN3O2 — CID 97491798

IUPAC(5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=NO[C@@]2(CCN(CC3CCCCC3)C2)C1
InChIInChI=1S/C21H28FN3O2/c22-18-8-6-16(7-9-18)13-23-20(26)19-12-21(27-24-19)10-11-25(15-21)14-17-4-2-1-3-5-17/h6-9,17H,1-5,10-15H2,(H,23,26)/t21-/m0/s1
InChIKeyRNHPNNPQRBIJBS-NRFANRHFSA-N
MW373.47 g/mol
LogP3.24
Rot. Bonds5

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

(5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 97491798) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is (5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID97491798
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name(5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=NO[C@@]2(CCN(CC3CCCCC3)C2)C1
InChIInChI=1S/C21H28FN3O2/c22-18-8-6-16(7-9-18)13-23-20(26)19-12-21(27-24-19)10-11-25(15-21)14-17-4-2-1-3-5-17/h6-9,17H,1-5,10-15H2,(H,23,26)/t21-/m0/s1
InChIKeyRNHPNNPQRBIJBS-NRFANRHFSA-N
XLogP3.24
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-7-(cyclobutylmethyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97396199
(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)-N-[(4-fluorophenyl)methyl]-7-(pyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491786
N-[(4-fluorophenyl)methyl]-7-(5-methylpyrazine-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131657089
7-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131644328
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
(5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97396128
(5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491251
9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155838652
7-N-cyclohexyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3,7-dicarboxamide
CID 131640383

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of (5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 97491798) is (5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for (5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is O=C(NCc1ccc(F)cc1)C1=NO[C@@]2(CCN(CC3CCCCC3)C2)C1.
What is the InChIKey of (5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is RNHPNNPQRBIJBS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28FN3O2/c22-18-8-6-16(7-9-18)13-23-20(26)19-12-21(27-24-19)10-11-25(15-21)14-17-4-2-1-3-5-17/h6-9,17H,1-5,10-15H2,(H,23,26)/t21-/m0/s1.
What are the key properties of (5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
(5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 373.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 97491798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).