(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

C26H29FN4O5 — CID 51668437

IUPAC(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
SMILESCc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1
InChIInChI=1S/C26H29FN4O5/c1-14-12-17(30-35-14)28-21(32)18-19-23(34)31(13-15-8-6-7-9-16(15)27)20(22(33)29-24(2,3)4)26(19)11-10-25(18,5)36-26/h6-12,18-20H,13H2,1-5H3,(H,29,33)(H,28,30,32)/t18-,19+,20+,25-,26+/m0/s1
InChIKeyUGZBXOLTQWMBEM-FGKDPHHFSA-N
MW496.54 g/mol
LogP2.72
Rot. Bonds5

About (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

(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 (PubChem CID 51668437) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51668437
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Name(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
SMILESCc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1
InChIInChI=1S/C26H29FN4O5/c1-14-12-17(30-35-14)28-21(32)18-19-23(34)31(13-15-8-6-7-9-16(15)27)20(22(33)29-24(2,3)4)26(19)11-10-25(18,5)36-26/h6-12,18-20H,13H2,1-5H3,(H,29,33)(H,28,30,32)/t18-,19+,20+,25-,26+/m0/s1
InChIKeyUGZBXOLTQWMBEM-FGKDPHHFSA-N
XLogP2.72
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,2S,5R,6R,7S)-2-N-tert-butyl-3-[(4-chlorophenyl)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 51668459
(1R,2S,5R,6R,7R)-2-N-tert-butyl-3-[(4-chlorophenyl)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 124766223
(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,2R,5S,6R,7R)-2-N-tert-butyl-3-(3-fluorophenyl)-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 100828206
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
2-N-tert-butyl-3-(4-cyclohexylphenyl)-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 3220147
(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,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
(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
(1S,2S,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-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 124766117
(1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-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 100828308

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1.
What is the InChIKey of (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?
The InChIKey is UGZBXOLTQWMBEM-FGKDPHHFSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-14-12-17(30-35-14)28-21(32)18-19-23(34)31(13-15-8-6-7-9-16(15)27)20(22(33)29-24(2,3)4)26(19)11-10-25(18,5)36-26/h6-12,18-20H,13H2,1-5H3,(H,29,33)(H,28,30,32)/t18-,19+,20+,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51668437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).