(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

C28H36FN3O4 — CID 100911495

IUPAC(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
SMILESCCC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1
InChIInChI=1S/C28H36FN3O4/c1-5-26(2,3)32-22(24(34)31-19-8-6-7-9-19)28-15-14-27(4,36-28)20(21(28)25(32)35)23(33)30-16-17-10-12-18(29)13-11-17/h10-15,19-22H,5-9,16H2,1-4H3,(H,30,33)(H,31,34)/t20-,21-,22-,27+,28-/m0/s1
InChIKeyLTICWNYPCZIWQP-QARNNDALSA-N
MW497.61 g/mol
LogP3.23
Rot. Bonds7

About (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

(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 (PubChem CID 100911495) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100911495
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name(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
SMILESCCC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1
InChIInChI=1S/C28H36FN3O4/c1-5-26(2,3)32-22(24(34)31-19-8-6-7-9-19)28-15-14-27(4,36-28)20(21(28)25(32)35)23(33)30-16-17-10-12-18(29)13-11-17/h10-15,19-22H,5-9,16H2,1-4H3,(H,30,33)(H,31,34)/t20-,21-,22-,27+,28-/m0/s1
InChIKeyLTICWNYPCZIWQP-QARNNDALSA-N
XLogP3.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,2S,5R,6S,7R)-3-tert-butyl-2-N,6-N-dicyclopentyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110811
(1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111158
(1R,2S,5R,6S,7R)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111131
(1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164640569
(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668485
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111047
(1R,2S,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110865
(1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766268
(1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748106
(5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87050024
3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220185
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98363769

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1.
What is the InChIKey of (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?
The InChIKey is LTICWNYPCZIWQP-QARNNDALSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-5-26(2,3)32-22(24(34)31-19-8-6-7-9-19)28-15-14-27(4,36-28)20(21(28)25(32)35)23(33)30-16-17-10-12-18(29)13-11-17/h10-15,19-22H,5-9,16H2,1-4H3,(H,30,33)(H,31,34)/t20-,21-,22-,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.61 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100911495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).