(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

C25H27FN4O5 — CID 100828206

IUPAC(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
SMILESCc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1
InChIInChI=1S/C25H27FN4O5/c1-13-11-16(29-34-13)27-20(31)17-18-22(33)30(15-8-6-7-14(26)12-15)19(21(32)28-23(2,3)4)25(18)10-9-24(17,5)35-25/h6-12,17-19H,1-5H3,(H,28,32)(H,27,29,31)/t17-,18+,19-,24+,25+/m0/s1
InChIKeyCLWRQBMHDCACBI-AATVZCHVSA-N
MW482.51 g/mol
LogP2.72
Rot. Bonds4

About (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

(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 (PubChem CID 100828206) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100828206
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name(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
SMILESCc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1
InChIInChI=1S/C25H27FN4O5/c1-13-11-16(29-34-13)27-20(31)17-18-22(33)30(15-8-6-7-14(26)12-15)19(21(32)28-23(2,3)4)25(18)10-9-24(17,5)35-25/h6-12,17-19H,1-5H3,(H,28,32)(H,27,29,31)/t17-,18+,19-,24+,25+/m0/s1
InChIKeyCLWRQBMHDCACBI-AATVZCHVSA-N
XLogP2.72
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
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,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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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,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
(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
ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate
CID 98111120
(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765973
(1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765899
(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,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
(1R,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(5-methyl-1,2-oxazol-3-yl)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111520

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1.
What is the InChIKey of (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?
The InChIKey is CLWRQBMHDCACBI-AATVZCHVSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-13-11-16(29-34-13)27-20(31)17-18-22(33)30(15-8-6-7-14(26)12-15)19(21(32)28-23(2,3)4)25(18)10-9-24(17,5)35-25/h6-12,17-19H,1-5H3,(H,28,32)(H,27,29,31)/t17-,18+,19-,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100828206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).