(1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C28H28FN3O4 — CID 124766209

IUPAC(1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)[C@H](C(=O)NC4CCCC4)[C@@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C28H28FN3O4/c1-16-10-12-18(13-11-16)30-25(33)22-21-14-15-28(36-21)23(22)27(35)32(20-9-5-4-8-19(20)29)24(28)26(34)31-17-6-2-3-7-17/h4-5,8-15,17,21-24H,2-3,6-7H2,1H3,(H,30,33)(H,31,34)/t21-,22-,23+,24-,28-/m1/s1
InChIKeyVFSUPXYGEQIATC-SHHGKLNCSA-N
MW489.55 g/mol
LogP3.49
Rot. Bonds5

About (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124766209) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID124766209
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name(1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)[C@H](C(=O)NC4CCCC4)[C@@]34C=C[C@H]2O4)cc1
InChIInChI=1S/C28H28FN3O4/c1-16-10-12-18(13-11-16)30-25(33)22-21-14-15-28(36-21)23(22)27(35)32(20-9-5-4-8-19(20)29)24(28)26(34)31-17-6-2-3-7-17/h4-5,8-15,17,21-24H,2-3,6-7H2,1H3,(H,30,33)(H,31,34)/t21-,22-,23+,24-,28-/m1/s1
InChIKeyVFSUPXYGEQIATC-SHHGKLNCSA-N
XLogP3.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-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,5S,6R,7R)-2-N-cyclohexyl-3-[(2-fluorophenyl)methyl]-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181679
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181608
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100625945
(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049658
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155927
2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421545
(1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155923
(1R,2R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753343
(1R,2S,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181585
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756500
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828811
(1S,2S,5R,6R,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 1469880

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124766209) is (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-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,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)[C@H](C(=O)NC4CCCC4)[C@@]34C=C[C@H]2O4)cc1.
What is the InChIKey of (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is VFSUPXYGEQIATC-SHHGKLNCSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-16-10-12-18(13-11-16)30-25(33)22-21-14-15-28(36-21)23(22)27(35)32(20-9-5-4-8-19(20)29)24(28)26(34)31-17-6-2-3-7-17/h4-5,8-15,17,21-24H,2-3,6-7H2,1H3,(H,30,33)(H,31,34)/t21-,22-,23+,24-,28-/m1/s1.
What are the key properties of (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124766209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).