(5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H26FN3O4 — CID 91654076

IUPAC(5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1[C@H]2C=CC3(CN(CCCN4CCOCC4)C(=O)[C@@H]13)O2
InChIInChI=1S/C22H26FN3O4/c23-15-3-1-4-16(13-15)24-20(27)18-17-5-6-22(30-17)14-26(21(28)19(18)22)8-2-7-25-9-11-29-12-10-25/h1,3-6,13,17-19H,2,7-12,14H2,(H,24,27)/t17-,18+,19-,22?/m1/s1
InChIKeyCGFKRZDZUVVJJG-SHCSQFHYSA-N
MW415.47 g/mol
LogP1.27
Rot. Bonds6

About (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 91654076) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID91654076
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name(5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1[C@H]2C=CC3(CN(CCCN4CCOCC4)C(=O)[C@@H]13)O2
InChIInChI=1S/C22H26FN3O4/c23-15-3-1-4-16(13-15)24-20(27)18-17-5-6-22(30-17)14-26(21(28)19(18)22)8-2-7-25-9-11-29-12-10-25/h1,3-6,13,17-19H,2,7-12,14H2,(H,24,27)/t17-,18+,19-,22?/m1/s1
InChIKeyCGFKRZDZUVVJJG-SHCSQFHYSA-N
XLogP1.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98504038
(5R,7S)-3-(3-morpholin-4-ylpropyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 87049965
(5S,7R)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 86810287
ethyl 2-[6-[(3-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 20854766
(1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99980579
(1R,5R,6R,7R)-N-(3-fluorophenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99988933
(1R,7R)-N-(3-fluorophenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 131667030
(1S,5S,6S,7S)-N-(3-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 23304159
(1S,5S,6S,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504476
(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551968
(1S,5R,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139683
(1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99990165

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 91654076) is (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1cccc(F)c1)[C@H]1[C@H]2C=CC3(CN(CCCN4CCOCC4)C(=O)[C@@H]13)O2.
What is the InChIKey of (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is CGFKRZDZUVVJJG-SHCSQFHYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c23-15-3-1-4-16(13-15)24-20(27)18-17-5-6-22(30-17)14-26(21(28)19(18)22)8-2-7-25-9-11-29-12-10-25/h1,3-6,13,17-19H,2,7-12,14H2,(H,24,27)/t17-,18+,19-,22?/m1/s1.
What are the key properties of (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-N-(3-fluorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 91654076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).