(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C26H34FN3O4 — CID 100911523

IUPAC(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCC(C)(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C26H34FN3O4/c1-8-24(5,6)30-19(21(32)29-23(2,3)4)26-14-13-25(7,34-26)17(18(26)22(30)33)20(31)28-16-12-10-9-11-15(16)27/h9-14,17-19H,8H2,1-7H3,(H,28,31)(H,29,32)/t17-,18+,19+,25-,26+/m1/s1
InChIKeyQETOSKFACAUVHS-DCMQEXTISA-N
MW471.57 g/mol
LogP3.41
Rot. Bonds5

About (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100911523) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID100911523
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCC(C)(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C26H34FN3O4/c1-8-24(5,6)30-19(21(32)29-23(2,3)4)26-14-13-25(7,34-26)17(18(26)22(30)33)20(31)28-16-12-10-9-11-15(16)27/h9-14,17-19H,8H2,1-7H3,(H,28,31)(H,29,32)/t17-,18+,19+,25-,26+/m1/s1
InChIKeyQETOSKFACAUVHS-DCMQEXTISA-N
XLogP3.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668418
2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220129
(1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100911429
(1S,2R,5S,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765340
(1R,2S,5S,6R,7S)-2-N-tert-butyl-3-[(2-fluorophenyl)methyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668437
(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828776
(1S,2R,5R,6R,7R)-2-N-cyclopentyl-6-N-[(4-fluorophenyl)methyl]-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100911495
6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220117
(1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 1469890
(1R,2S,5S,6R,7S)-2-N-tert-butyl-7-methyl-3-(3-methylbutyl)-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668423
(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110889
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765247

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100911523) is (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCC(C)(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is QETOSKFACAUVHS-DCMQEXTISA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-8-24(5,6)30-19(21(32)29-23(2,3)4)26-14-13-25(7,34-26)17(18(26)22(30)33)20(31)28-16-12-10-9-11-15(16)27/h9-14,17-19H,8H2,1-7H3,(H,28,31)(H,29,32)/t17-,18+,19+,25-,26+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 471.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100911523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).